3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid

C31H33FO4 — CID 68755829

IUPAC3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(CC(C)C(=O)O)c3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C31H33FO4/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/h5,7-13,16-18,20H,6,14-15,19H2,1-4H3,(H,33,34)
InChIKeyFGLANXHXDCLNMV-UHFFFAOYSA-N
MW488.60 g/mol
LogP7.55
Rot. Bonds9

About 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid

3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 68755829) has the molecular formula C31H33FO4 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID68755829
Molecular FormulaC31H33FO4
Molecular Weight488.60 g/mol
Exact Mass488.24
IUPAC Name3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(CC(C)C(=O)O)c3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C31H33FO4/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/h5,7-13,16-18,20H,6,14-15,19H2,1-4H3,(H,33,34)
InChIKeyFGLANXHXDCLNMV-UHFFFAOYSA-N
XLogP7.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
CID 143788584
(1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid
CID 149284977
2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 143977576
methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67359986
(1'R,3'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977426
amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 70901383
methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590830
methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
CID 71018621
(1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914940
2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
CID 143977218

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid (CID 68755829) is 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc(CC(C)C(=O)O)c3)cc2C2=CCCC2(C)C)c1.
What is the InChIKey of 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is FGLANXHXDCLNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO4/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/h5,7-13,16-18,20H,6,14-15,19H2,1-4H3,(H,33,34).
What are the key properties of 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid?
3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 488.60 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68755829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).