(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid

C30H31F3O4 — CID 153244025

IUPAC(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCC1(C)CCC[C@H]1c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C30H31F3O4/c1-30(2)12-4-7-25(30)23-13-18(8-10-22(23)24-15-20(29(32)33)9-11-26(24)31)17-37-21-6-3-5-19(14-21)27(34)16-28(35)36/h3,5-6,8-11,13-15,25,27,29,34H,4,7,12,16-17H2,1-2H3,(H,35,36)/t25-,27+/m0/s1
InChIKeyWSACLGWLOUGJHE-AHKZPQOWSA-N
MW512.57 g/mol
LogP7.81
Rot. Bonds9

About (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 153244025) has the molecular formula C30H31F3O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
PubChem CID153244025
Molecular FormulaC30H31F3O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCC1(C)CCC[C@H]1c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C30H31F3O4/c1-30(2)12-4-7-25(30)23-13-18(8-10-22(23)24-15-20(29(32)33)9-11-26(24)31)17-37-21-6-3-5-19(14-21)27(34)16-28(35)36/h3,5-6,8-11,13-15,25,27,29,34H,4,7,12,16-17H2,1-2H3,(H,35,36)/t25-,27+/m0/s1
InChIKeyWSACLGWLOUGJHE-AHKZPQOWSA-N
XLogP7.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
CID 143789301
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
CID 67428647
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
CID 71018765
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
CID 143977587
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
3-cyclopropyl-3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (CID 153244025) is (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is CC1(C)CCC[C@H]1c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1cc(C(F)F)ccc1F.
What is the InChIKey of (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The InChIKey is WSACLGWLOUGJHE-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H31F3O4/c1-30(2)12-4-7-25(30)23-13-18(8-10-22(23)24-15-20(29(32)33)9-11-26(24)31)17-37-21-6-3-5-19(14-21)27(34)16-28(35)36/h3,5-6,8-11,13-15,25,27,29,34H,4,7,12,16-17H2,1-2H3,(H,35,36)/t25-,27+/m0/s1.
What are the key properties of (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 512.57 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 153244025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).