(4'-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid

An aromatic carboxylic acid, C32H34F6O3, 580.609 g/mol.

Organic — aromatic carboxylic acid

Identifiers

Molecular formula: C₃₂H₃₄F₆O₃
Molecular weight: 580.609 g/mol
Exact mass: 580.241214 g/mol
SMILES: CCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1
InChI: InChI=1S/C32H34F6O3/c1-5-29(6-2,26-13-14-27(21(4)18-26)24-9-7-22(8-10-24)19-28(39)40)25-12-11-23(20(3)17-25)15-16-30(41,31(33,34)35)32(36,37)38/h7-14,17-18,41H,5-6,15-16,19H2,1-4H3,(H,39,40)
InChIKey: ORLYLTZSHCIECM-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.

logP: 8.4919calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 57.53 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: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 10calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 145.8766 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.4062calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2366calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon32 atoms · 66.2% by mass
F Fluorine6 atoms · 19.6% by mass
O Oxygen3 atoms · 8.3% by mass
H Hydrogen34 atoms · 5.9% 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: 41
Total atoms, hydrogen included: 75
Rings: 3
Aromatic rings: 3
Stereocentres: 0
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
Alcohol
An –OH group on a saturated carbon.
Halide (C–X)
A halogen atom attached to carbon.
Aromatic ring
A flat six-membered ring with delocalised electrons.

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'-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid yet.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(4'-{1-ethyl-1-[4-(3-ethyl-3-hydroxy-pentyl)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid

C34H44O3

(4'-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)-acetic Acid

C32H33F7O3

(4'-{1-Ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

C33H35F7O3

(4'-{1-Ethyl-1-[4-(3-ethyl-3-hydroxy-pentyl)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

C35H46O3

(4'-{1-ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid

C33H42O4

(4'-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butynyl)-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)-acetic Acid

C32H29F7O3

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (4'-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.