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

C27H33FO4 — CID 134465732

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H33FO4/c1-17(27(29)30)26(20-10-11-20)21-4-3-5-23(14-21)32-16-18-6-8-19(9-7-18)24-15-22(31-2)12-13-25(24)28/h3-5,12-15,17-20,26H,6-11,16H2,1-2H3,(H,29,30)/t17-,18?,19?,26-/m0/s1
InChIKeyHIZJLJKRIIOELO-YCYHNSAMSA-N
MW440.56 g/mol
LogP6.40
Rot. Bonds9

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

(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 134465732) has the molecular formula C27H33FO4 and a molecular weight of 440.56 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID134465732
Molecular FormulaC27H33FO4
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)CC2)c1
InChIInChI=1S/C27H33FO4/c1-17(27(29)30)26(20-10-11-20)21-4-3-5-23(14-21)32-16-18-6-8-19(9-7-18)24-15-22(31-2)12-13-25(24)28/h3-5,12-15,17-20,26H,6-11,16H2,1-2H3,(H,29,30)/t17-,18?,19?,26-/m0/s1
InChIKeyHIZJLJKRIIOELO-YCYHNSAMSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Phenothrin
CID 4767
Phenothrin, trans-(-)-
CID 91581
d-cis-Phenothrin
CID 187827
Amg-837
CID 46854655
(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid
CID 57706778
gamma-CO
CID 139596478
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422
2-[(1S)-5-[3-(3,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110423
2-[(1S)-5-[3-(4-ethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110511
2-[(1S)-5-[3-(3-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110514
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid (CID 134465732) is (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(C2CCC(COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)CC2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is HIZJLJKRIIOELO-YCYHNSAMSA-N. The full InChI is InChI=1S/C27H33FO4/c1-17(27(29)30)26(20-10-11-20)21-4-3-5-23(14-21)32-16-18-6-8-19(9-7-18)24-15-22(31-2)12-13-25(24)28/h3-5,12-15,17-20,26H,6-11,16H2,1-2H3,(H,29,30)/t17-,18?,19?,26-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 440.56 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 134465732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).