(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid

C31H35FO4 — CID 68731824

IUPAC(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(C[C@H](C)C(=O)O)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C31H35FO4/c1-20(30(33)34)15-21-7-5-8-24(16-21)36-19-22-10-12-25(27-18-23(35-4)11-13-29(27)32)26(17-22)28-9-6-14-31(28,2)3/h5,7-8,10-13,16-18,20,28H,6,9,14-15,19H2,1-4H3,(H,33,34)/t20-,28-/m0/s1
InChIKeyHVGPQUYNFLZAQU-MMTVBGGISA-N
MW490.62 g/mol
LogP7.64
Rot. Bonds9

About (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 68731824) has the molecular formula C31H35FO4 and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID68731824
Molecular FormulaC31H35FO4
Molecular Weight490.62 g/mol
Exact Mass490.25
IUPAC Name(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(C[C@H](C)C(=O)O)c3)cc2[C@@H]2CCCC2(C)C)c1
InChIInChI=1S/C31H35FO4/c1-20(30(33)34)15-21-7-5-8-24(16-21)36-19-22-10-12-25(27-18-23(35-4)11-13-29(27)32)26(17-22)28-9-6-14-31(28,2)3/h5,7-8,10-13,16-18,20,28H,6,9,14-15,19H2,1-4H3,(H,33,34)/t20-,28-/m0/s1
InChIKeyHVGPQUYNFLZAQU-MMTVBGGISA-N
XLogP7.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68755829
(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
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate
CID 143977558
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 (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid (CID 68731824) is (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc(C[C@H](C)C(=O)O)c3)cc2[C@@H]2CCCC2(C)C)c1.
What is the InChIKey of (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is HVGPQUYNFLZAQU-MMTVBGGISA-N. The full InChI is InChI=1S/C31H35FO4/c1-20(30(33)34)15-21-7-5-8-24(16-21)36-19-22-10-12-25(27-18-23(35-4)11-13-29(27)32)26(17-22)28-9-6-14-31(28,2)3/h5,7-8,10-13,16-18,20,28H,6,9,14-15,19H2,1-4H3,(H,33,34)/t20-,28-/m0/s1.
What are the key properties of (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 490.62 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68731824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).