(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid

C31H33FO4 — CID 71018651

IUPAC(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCCC3)c2)c1
InChIInChI=1S/C31H33FO4/c1-3-7-23(18-31(33)34)24-10-6-11-26(17-24)36-20-21-12-14-27(28(16-21)22-8-4-5-9-22)29-19-25(35-2)13-15-30(29)32/h6,8,10-17,19,23H,3-5,7,9,18,20H2,1-2H3,(H,33,34)/t23-/m0/s1
InChIKeySHYIDZVNFFGGKN-QHCPKHFHSA-N
MW488.60 g/mol
LogP8.01
Rot. Bonds11

About (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid

(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid (PubChem CID 71018651) has the molecular formula C31H33FO4 and a molecular weight of 488.60 g/mol. Its IUPAC name is (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
PubChem CID71018651
Molecular FormulaC31H33FO4
Molecular Weight488.60 g/mol
Exact Mass488.24
IUPAC Name(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCCC3)c2)c1
InChIInChI=1S/C31H33FO4/c1-3-7-23(18-31(33)34)24-10-6-11-26(17-24)36-20-21-12-14-27(28(16-21)22-8-4-5-9-22)29-19-25(35-2)13-15-30(29)32/h6,8,10-17,19,23H,3-5,7,9,18,20H2,1-2H3,(H,33,34)/t23-/m0/s1
InChIKeySHYIDZVNFFGGKN-QHCPKHFHSA-N
XLogP8.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
CID 161258805
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
CID 143788956
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67431649
(3R)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67432452
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
CID 158028435
methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
CID 71018621

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The IUPAC name of (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid (CID 71018651) is (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The canonical SMILES for (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid is CCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCCC3)c2)c1.
What is the InChIKey of (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
The InChIKey is SHYIDZVNFFGGKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33FO4/c1-3-7-23(18-31(33)34)24-10-6-11-26(17-24)36-20-21-12-14-27(28(16-21)22-8-4-5-9-22)29-19-25(35-2)13-15-30(29)32/h6,8,10-17,19,23H,3-5,7,9,18,20H2,1-2H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid?
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid has a molecular weight of 488.60 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid is sourced from PubChem (CID 71018651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).