(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C27H25ClN2O3 — CID 15603843

About (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 15603843) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
• PubChem CID: 15603843
• Molecular Formula: C27H25ClN2O3
• Molecular Weight: 460.96 g/mol
• Exact Mass: 460.16
• IUPAC Name: (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
• SMILES: Cc1ccc(Cl)cc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
• InChI: InChI=1S/C27H25ClN2O3/c1-18-6-9-22(28)15-24(18)21-5-3-4-19(14-21)17-33-23-10-7-20(8-11-23)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
• InChIKey: AASLTMHQQBZOCF-VWLOTQADSA-N
• XLogP: 6.23
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.96
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?

The IUPAC name of (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 15603843) is (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?

The canonical SMILES for (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cc1ccc(Cl)cc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1.

What is the InChIKey of (3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?

The InChIKey is AASLTMHQQBZOCF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-18-6-9-22(28)15-24(18)21-5-3-4-19(14-21)17-33-23-10-7-20(8-11-23)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-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?

(3S)-3-[4-[[3-(5-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-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 15603843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).