3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid

C33H40O4 — CID 76598846

IUPAC3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)c3)c(C3CCCC3(C)C)c2)c1
InChIInChI=1S/C33H40O4/c1-5-9-24(21-32(34)35)25-10-6-13-28(19-25)37-22-23-15-16-29(26-11-7-12-27(20-26)36-4)30(18-23)31-14-8-17-33(31,2)3/h6-7,10-13,15-16,18-20,24,31H,5,8-9,14,17,21-22H2,1-4H3,(H,34,35)
InChIKeyLOMLLYDVQRQYKT-UHFFFAOYSA-N
MW500.68 g/mol
LogP8.59
Rot. Bonds11

About 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid (PubChem CID 76598846) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
PubChem CID76598846
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCCC(CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)c3)c(C3CCCC3(C)C)c2)c1
InChIInChI=1S/C33H40O4/c1-5-9-24(21-32(34)35)25-10-6-13-28(19-25)37-22-23-15-16-29(26-11-7-12-27(20-26)36-4)30(18-23)31-14-8-17-33(31,2)3/h6-7,10-13,15-16,18-20,24,31H,5,8-9,14,17,21-22H2,1-4H3,(H,34,35)
InChIKeyLOMLLYDVQRQYKT-UHFFFAOYSA-N
XLogP8.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
CID 143789439
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
CID 71018760
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 160553596
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The IUPAC name of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid (CID 76598846) is 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid.
What is the SMILES notation for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The canonical SMILES for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid is CCCC(CC(=O)O)c1cccc(OCc2ccc(-c3cccc(OC)c3)c(C3CCCC3(C)C)c2)c1.
What is the InChIKey of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The InChIKey is LOMLLYDVQRQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-5-9-24(21-32(34)35)25-10-6-13-28(19-25)37-22-23-15-16-29(26-11-7-12-27(20-26)36-4)30(18-23)31-14-8-17-33(31,2)3/h6-7,10-13,15-16,18-20,24,31H,5,8-9,14,17,21-22H2,1-4H3,(H,34,35).
What are the key properties of 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid has a molecular weight of 500.68 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid is sourced from PubChem (CID 76598846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).