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

C27H32F2O4 — CID 134465794

IUPAC(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H32F2O4/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
InChIKeyOBSQOGHKCGMNEP-LLYDYMNZSA-N
MW458.55 g/mol
LogP6.49
Rot. Bonds9

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

(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 134465794) has the molecular formula C27H32F2O4 and a molecular weight of 458.55 g/mol. Its IUPAC name is (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID134465794
Molecular FormulaC27H32F2O4
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H32F2O4/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
InChIKeyOBSQOGHKCGMNEP-LLYDYMNZSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid (CID 134465794) is (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1.
What is the InChIKey of (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is OBSQOGHKCGMNEP-LLYDYMNZSA-N. The full InChI is InChI=1S/C27H32F2O4/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-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 134465794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).