(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid

C27H32ClFO4 — CID 134465914

IUPAC(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
SMILESCOc1ccc(Cl)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H32ClFO4/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31)/t17?,18?,25-,27+/m0/s1
InChIKeyNQRJTFCILDMGDR-LLYDYMNZSA-N
MW475.00 g/mol
LogP7.01
Rot. Bonds9

About (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid

(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid (PubChem CID 134465914) has the molecular formula C27H32ClFO4 and a molecular weight of 475.00 g/mol. Its IUPAC name is (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
PubChem CID134465914
Molecular FormulaC27H32ClFO4
Molecular Weight475.00 g/mol
Exact Mass474.20
IUPAC Name(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid
SMILESCOc1ccc(Cl)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H32ClFO4/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31)/t17?,18?,25-,27+/m0/s1
InChIKeyNQRJTFCILDMGDR-LLYDYMNZSA-N
XLogP7.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid;sulfane
CID 157238722
[(2S)-1-cyclopropyl-2-fluoro-1-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propan-2-yl]phosphonic acid
CID 167176194
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
CID 134466109
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
methyl 3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)-2-methylpropanoate
CID 134466095
3-[(3S)-3-cyclopropyl-3-[3-[[4-(2,5-difluorophenyl)cyclohexyl]methoxy]phenyl]-2-fluoro-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316706
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
3-[3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146351184
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
CID 142337629
[(2S)-2-hydroxy-2-[3-[[4-(5-methoxy-2-piperidin-1-ylphenyl)cyclohexyl]methoxy]phenyl]ethyl]-methylphosphinic acid
CID 177151636

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid?
The IUPAC name of (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid (CID 134465914) is (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid is COc1ccc(Cl)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1.
What is the InChIKey of (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid?
The InChIKey is NQRJTFCILDMGDR-LLYDYMNZSA-N. The full InChI is InChI=1S/C27H32ClFO4/c1-27(29,26(30)31)25(19-10-11-19)20-4-3-5-22(14-20)33-16-17-6-8-18(9-7-17)23-15-21(32-2)12-13-24(23)28/h3-5,12-15,17-19,25H,6-11,16H2,1-2H3,(H,30,31)/t17?,18?,25-,27+/m0/s1.
What are the key properties of (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid?
(2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid has a molecular weight of 475.00 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[[4-(2-chloro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoic acid is sourced from PubChem (CID 134465914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).