3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

C30H32F2O4 — CID 143788660

IUPAC3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc(CCC(=O)O)c3)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C30H32F2O4/c1-30(2)13-5-8-26(30)24-15-20(18-36-22-7-4-6-19(14-22)9-12-29(33)34)28(32)17-23(24)25-16-21(35-3)10-11-27(25)31/h4,6-7,10-11,14-17,26H,5,8-9,12-13,18H2,1-3H3,(H,33,34)
InChIKeyIIWMHXPUUHSTRV-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.53
Rot. Bonds9

About 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143788660) has the molecular formula C30H32F2O4 and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID143788660
Molecular FormulaC30H32F2O4
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc(CCC(=O)O)c3)cc2C2CCCC2(C)C)c1
InChIInChI=1S/C30H32F2O4/c1-30(2)13-5-8-26(30)24-15-20(18-36-22-7-4-6-19(14-22)9-12-29(33)34)28(32)17-23(24)25-16-21(35-3)10-11-27(25)31/h4,6-7,10-11,14-17,26H,5,8-9,12-13,18H2,1-3H3,(H,33,34)
InChIKeyIIWMHXPUUHSTRV-UHFFFAOYSA-N
XLogP7.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
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
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
4-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
CID 148911481
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 67429846
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-[3-[[4-cyclopropyl-5-(2-fluoro-5-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
CID 126589648
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977202
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 143788660) is 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2cc(F)c(COc3cccc(CCC(=O)O)c3)cc2C2CCCC2(C)C)c1.
What is the InChIKey of 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is IIWMHXPUUHSTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2O4/c1-30(2)13-5-8-26(30)24-15-20(18-36-22-7-4-6-19(14-22)9-12-29(33)34)28(32)17-23(24)25-16-21(35-3)10-11-27(25)31/h4,6-7,10-11,14-17,26H,5,8-9,12-13,18H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 494.58 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143788660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).