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

C66H72F4O8 — CID 160553596

IUPAC(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1.COc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/2C33H36F2O4/c2*1-33(2)13-5-8-29(33)27-15-22(31(35)17-26(27)28-16-23(38-3)11-12-30(28)34)19-39-24-7-4-6-21(14-24)25(18-32(36)37)20-9-10-20/h2*4,6-7,11-12,14-17,20,25,29H,5,8-10,13,18-19H2,1-3H3,(H,36,37)/t25-,29+;25-,29-/m11/s1
InChIKeyQYJSMOWYEYBYBX-DQXCUVTPSA-N
MW1069.29 g/mol
LogP16.96
Rot. Bonds20

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

(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 160553596) has the molecular formula C66H72F4O8 and a molecular weight of 1069.29 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID160553596
Molecular FormulaC66H72F4O8
Molecular Weight1069.29 g/mol
Exact Mass1068.52
IUPAC Name(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1.COc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/2C33H36F2O4/c2*1-33(2)13-5-8-29(33)27-15-22(31(35)17-26(27)28-16-23(38-3)11-12-30(28)34)19-39-24-7-4-6-21(14-24)25(18-32(36)37)20-9-10-20/h2*4,6-7,11-12,14-17,20,25,29H,5,8-10,13,18-19H2,1-3H3,(H,36,37)/t25-,29+;25-,29-/m11/s1
InChIKeyQYJSMOWYEYBYBX-DQXCUVTPSA-N
XLogP16.96
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.29
LogP ≤ 516.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 160553596) is (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1.COc1ccc(F)c(-c2cc(F)c(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2[C@H]2CCCC2(C)C)c1.
What is the InChIKey of (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QYJSMOWYEYBYBX-DQXCUVTPSA-N. The full InChI is InChI=1S/2C33H36F2O4/c2*1-33(2)13-5-8-29(33)27-15-22(31(35)17-26(27)28-16-23(38-3)11-12-30(28)34)19-39-24-7-4-6-21(14-24)25(18-32(36)37)20-9-10-20/h2*4,6-7,11-12,14-17,20,25,29H,5,8-10,13,18-19H2,1-3H3,(H,36,37)/t25-,29+;25-,29-/m11/s1.
What are the key properties of (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
(3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 1069.29 g/mol, XLogP of 16.96, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid;(3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 160553596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).