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

C33H38O4 — CID 76598988

IUPAC3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cccc(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C33H38O4/c1-33(2)16-6-11-31(33)30-17-22(12-15-28(30)24-7-4-9-26(18-24)36-3)21-37-27-10-5-8-25(19-27)29(20-32(34)35)23-13-14-23/h4-5,7-10,12,15,17-19,23,29,31H,6,11,13-14,16,20-21H2,1-3H3,(H,34,35)
InChIKeyPLTJLDPDIJRTNF-UHFFFAOYSA-N
MW498.66 g/mol
LogP8.20
Rot. Bonds10

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

3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 76598988) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID76598988
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cccc(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C33H38O4/c1-33(2)16-6-11-31(33)30-17-22(12-15-28(30)24-7-4-9-26(18-24)36-3)21-37-27-10-5-8-25(19-27)29(20-32(34)35)23-13-14-23/h4-5,7-10,12,15,17-19,23,29,31H,6,11,13-14,16,20-21H2,1-3H3,(H,34,35)
InChIKeyPLTJLDPDIJRTNF-UHFFFAOYSA-N
XLogP8.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
(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
(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
methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
CID 143789439
(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 (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 163735189

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 76598988) is 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COc1cccc(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2CCCC2(C)C)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PLTJLDPDIJRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4/c1-33(2)16-6-11-31(33)30-17-22(12-15-28(30)24-7-4-9-26(18-24)36-3)21-37-27-10-5-8-25(19-27)29(20-32(34)35)23-13-14-23/h4-5,7-10,12,15,17-19,23,29,31H,6,11,13-14,16,20-21H2,1-3H3,(H,34,35).
What are the key properties of 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 498.66 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 76598988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).