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

An aromatic ester, C34H44O4, 516.722 g/mol.

Organic — aromatic ester

Identifiers

Molecular formula: C₃₄H₄₄O₄
Molecular weight: 516.722 g/mol
Exact mass: 516.32396 g/mol
SMILES: CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChI: InChI=1S/C34H44O4/c1-9-34(10-2,28-16-18-30(24(4)20-28)38-22-31(35)33(5,6)7)27-15-17-29(23(3)19-27)26-13-11-25(12-14-26)21-32(36)37-8/h11-20,31,35H,9-10,21-22H2,1-8H3
InChIKey: RQKKXXORPQAQMW-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: 7.5778calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 55.76 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 10calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 155.8328 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.4412calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2823calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon34 atoms · 79.0% by mass
O Oxygen4 atoms · 12.4% by mass
H Hydrogen44 atoms · 8.6% 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: 38
Total atoms, hydrogen included: 82
Rings: 3
Aromatic rings: 3
Stereocentres: 1
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Alcohol
An –OH group on a saturated carbon.
Ether
An oxygen bridging two carbons.
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-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester 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-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-3-fluoro-2'-methyl-biphenyl-4-yl)acetic acid methyl ester

C34H43FO4

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

C33H41FO4

(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-(3-ethyl-3-hydroxy-1-pentynyl)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid Methyl Ester

C35H42O3

(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 methyl ester

C33H36F6O3

(4'-{1-ethyl-1-[4-(3-ethyl-3-trimethylsilanyloxy-1-pentynyl)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)-acetic Acid Methyl Ester

C38H50O3Si

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (4'-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2'-methyl-biphenyl-4-yl)acetic acid methyl ester. 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.