(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid

C34H40F2O4 — CID 71018760

IUPAC(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H]3CCCCC3(C)C)c2)c1F
InChIInChI=1S/C34H40F2O4/c1-5-9-23(19-32(37)38)25-10-8-12-31(33(25)36)40-21-22-13-15-26(28-20-24(39-4)14-16-30(28)35)27(18-22)29-11-6-7-17-34(29,2)3/h8,10,12-16,18,20,23,29H,5-7,9,11,17,19,21H2,1-4H3,(H,37,38)/t23-,29+/m0/s1
InChIKeyGXPGCJDKKSOZKA-MUAVYFROSA-N
MW550.69 g/mol
LogP9.26
Rot. Bonds11

About (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid

(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid (PubChem CID 71018760) has the molecular formula C34H40F2O4 and a molecular weight of 550.69 g/mol. Its IUPAC name is (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
PubChem CID71018760
Molecular FormulaC34H40F2O4
Molecular Weight550.69 g/mol
Exact Mass550.29
IUPAC Name(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H]3CCCCC3(C)C)c2)c1F
InChIInChI=1S/C34H40F2O4/c1-5-9-23(19-32(37)38)25-10-8-12-31(33(25)36)40-21-22-13-15-26(28-20-24(39-4)14-16-30(28)35)27(18-22)29-11-6-7-17-34(29,2)3/h8,10,12-16,18,20,23,29H,5-7,9,11,17,19,21H2,1-4H3,(H,37,38)/t23-,29+/m0/s1
InChIKeyGXPGCJDKKSOZKA-MUAVYFROSA-N
XLogP9.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
methyl (3S)-3-[2-fluoro-3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(S)-methoxy-(1-methylcyclopropyl)methyl]phenyl]methoxy]phenyl]hexanoate
CID 71018618
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
CID 71018765
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
CID 67428647
3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 67429846
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
(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
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 143977244

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid?
The IUPAC name of (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid (CID 71018760) is (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid?
The canonical SMILES for (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid is CCC[C@@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@H]3CCCCC3(C)C)c2)c1F.
What is the InChIKey of (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid?
The InChIKey is GXPGCJDKKSOZKA-MUAVYFROSA-N. The full InChI is InChI=1S/C34H40F2O4/c1-5-9-23(19-32(37)38)25-10-8-12-31(33(25)36)40-21-22-13-15-26(28-20-24(39-4)14-16-30(28)35)27(18-22)29-11-6-7-17-34(29,2)3/h8,10,12-16,18,20,23,29H,5-7,9,11,17,19,21H2,1-4H3,(H,37,38)/t23-,29+/m0/s1.
What are the key properties of (3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid?
(3S)-3-[3-[[3-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid has a molecular weight of 550.69 g/mol, XLogP of 9.26, 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-[(1S)-2,2-dimethylcyclohexyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]hexanoic acid is sourced from PubChem (CID 71018760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).