(4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(1H-indazol-3-ylcarbonyl)amino]methyl}phenoxy)acetic acid

An aromatic carboxylic acid, C36H33N3O4, 571.677 g/mol.

verified recordOrganic — aromatic carboxylic acid

Identifiers

Molecular formula: C₃₆H₃₃N₃O₄
Molecular weight: 571.677 g/mol
Exact mass: 571.247107 g/mol
IUPAC name: 2-[4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(1H-indazole-3-carbonyl)amino]methyl]phenoxy]acetic acid
SMILES: CCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)c3n[nH]c4ccccc34)cc2)cc1
InChI: InChI=1S/C36H33N3O4/c1-2-3-6-26-9-11-27(12-10-26)13-14-28-15-17-29(18-16-28)23-39(24-30-19-21-31(22-20-30)43-25-34(40)41)36(42)35-32-7-4-5-8-33(32)37-38-35/h4-5,7-12,15-22H,2-3,6,23-25H2,1H3,(H,37,38)(H,40,41)
InChIKey: QRSNXTJBHSKOQJ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 571.7 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 571.24710654 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 7.8calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 95.5 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 950calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 2calculated · reference compound database
H-bond acceptors: 5calculated · reference compound database
logP: 6.6113calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 95.52 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 2calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 11calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 166.72 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.1944calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.174calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon36 atoms · 75.6% by mass
O Oxygen4 atoms · 11.2% by mass
N Nitrogen3 atoms · 7.4% by mass
H Hydrogen33 atoms · 5.8% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 43
Total atoms, hydrogen included: 76
Rings: 5
Aromatic rings: 5
Stereocentres: 0
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
Amide
A carbonyl bonded directly to nitrogen.
Ether
An oxygen bridging two carbons.
Alkyne
A carbon–carbon triple bond.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(1H-indazol-3-ylcarbonyl)amino]methyl}phenoxy)acetic acid yet.

Other names for it

The systematic name on this record is 2-[4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(1H-indazole-3-carbonyl)amino]methyl]phenoxy]acetic acid.

The sources also call it SCHEMBL2856077, QRSNXTJBHSKOQJ-UHFFFAOYSA-N.

Structurally related

Nothing structurally close to (4-{[{4-[(4-butylphenyl)ethynyl]benzyl}(1H-indazol-3-ylcarbonyl)amino]methyl}phenoxy)acetic acid has a page here yet.

Where these values came from

reference compound database11215259
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.