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

C25H27ClN2O3 — CID 15144933

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144933) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
• PubChem CID: 15144933
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2cccc(OC)c2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O3/c1-3-4-12-24-27-16-21(28(24)17-19-9-5-6-11-23(19)26)15-20(25(29)30)13-18-8-7-10-22(14-18)31-2/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H,29,30)/b20-15+
• InChIKey: BCABMCCWTBWPCN-HMMYKYKNSA-N
• XLogP: 5.65
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	5.65
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-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid (CID 15144933) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccc(OC)c2)C(=O)O)n1Cc1ccccc1Cl.

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

The InChIKey is BCABMCCWTBWPCN-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-3-4-12-24-27-16-21(28(24)17-19-9-5-6-11-23(19)26)15-20(25(29)30)13-18-8-7-10-22(14-18)31-2/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H,29,30)/b20-15+.

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 438.96 g/mol, XLogP of 5.65, 10 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-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).