(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid

C31H32N2O3 — CID 67849210

About (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 67849210) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
• PubChem CID: 67849210
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H32N2O3/c1-3-4-10-30-32-21-28(20-27(31(34)35)19-23-13-17-29(36-2)18-14-23)33(30)22-24-11-15-26(16-12-24)25-8-6-5-7-9-25/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,34,35)/b27-20+
• InChIKey: NTGPXVUMQBUENL-NHFJDJAPSA-N
• XLogP: 6.66
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (CID 67849210) is (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?

The InChIKey is NTGPXVUMQBUENL-NHFJDJAPSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-3-4-10-30-32-21-28(20-27(31(34)35)19-23-13-17-29(36-2)18-14-23)33(30)22-24-11-15-26(16-12-24)25-8-6-5-7-9-25/h5-9,11-18,20-21H,3-4,10,19,22H2,1-2H3,(H,34,35)/b27-20+.

What are the key properties of (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?

(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 480.61 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 67849210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).