(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid

C32H37FO5 — CID 68986163

IUPAC(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)CC4CC4)c3)cc2[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C32H37FO5/c1-32(2,3)31(36)28-15-21(10-12-26(28)27-18-24(37-4)11-13-29(27)33)19-38-25-7-5-6-22(16-25)23(17-30(34)35)14-20-8-9-20/h5-7,10-13,15-16,18,20,23,31,36H,8-9,14,17,19H2,1-4H3,(H,34,35)/t23-,31-/m0/s1
InChIKeyCGMTYHAFOKQWQU-FWUCURJTSA-N
MW520.64 g/mol
LogP7.52
Rot. Bonds11

About (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid

(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid (PubChem CID 68986163) has the molecular formula C32H37FO5 and a molecular weight of 520.64 g/mol. Its IUPAC name is (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
PubChem CID68986163
Molecular FormulaC32H37FO5
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)CC4CC4)c3)cc2[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C32H37FO5/c1-32(2,3)31(36)28-15-21(10-12-26(28)27-18-24(37-4)11-13-29(27)33)19-38-25-7-5-6-22(16-25)23(17-30(34)35)14-20-8-9-20/h5-7,10-13,15-16,18,20,23,31,36H,8-9,14,17,19H2,1-4H3,(H,34,35)/t23-,31-/m0/s1
InChIKeyCGMTYHAFOKQWQU-FWUCURJTSA-N
XLogP7.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propylsulfonylphenyl]methoxy]phenyl]butanoate
CID 67430303
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
(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
ethyl 4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-hydroxy-3,3-dimethyloxan-2-yl)phenyl]methoxy]phenyl]butanoate
CID 67431425
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
CID 25261789
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid (CID 68986163) is (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)CC4CC4)c3)cc2[C@H](O)C(C)(C)C)c1.
What is the InChIKey of (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is CGMTYHAFOKQWQU-FWUCURJTSA-N. The full InChI is InChI=1S/C32H37FO5/c1-32(2,3)31(36)28-15-21(10-12-26(28)27-18-24(37-4)11-13-29(27)33)19-38-25-7-5-6-22(16-25)23(17-30(34)35)14-20-8-9-20/h5-7,10-13,15-16,18,20,23,31,36H,8-9,14,17,19H2,1-4H3,(H,34,35)/t23-,31-/m0/s1.
What are the key properties of (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid?
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 520.64 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 68986163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).