(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C27H25ClN2O3 — CID 11961321

IUPAC(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H25ClN2O3/c1-18-14-22(28)8-11-24(18)21-5-3-4-19(15-21)17-33-23-9-6-20(7-10-23)25(16-26(31)32)27-29-12-13-30(27)2/h3-15,25H,16-17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyGFFXCPIMXLSUGF-VWLOTQADSA-N
MW460.96 g/mol
LogP6.23
Rot. Bonds8

About (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 11961321) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID11961321
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H25ClN2O3/c1-18-14-22(28)8-11-24(18)21-5-3-4-19(15-21)17-33-23-9-6-20(7-10-23)25(16-26(31)32)27-29-12-13-30(27)2/h3-15,25H,16-17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyGFFXCPIMXLSUGF-VWLOTQADSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 11961321) is (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is GFFXCPIMXLSUGF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-18-14-22(28)8-11-24(18)21-5-3-4-19(15-21)17-33-23-9-6-20(7-10-23)25(16-26(31)32)27-29-12-13-30(27)2/h3-15,25H,16-17H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 460.96 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 11961321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).