methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate

C27H31ClN2O4 — CID 10254698

About methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate

methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate (PubChem CID 10254698) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
• PubChem CID: 10254698
• Molecular Formula: C27H31ClN2O4
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.20
• IUPAC Name: methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
• SMILES: CCCCc1ncc(/C=C(\Cc2ccc(OC)c(OC)c2)C(=O)OC)n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H31ClN2O4/c1-5-6-11-26-29-17-22(30(26)18-20-9-7-8-10-23(20)28)16-21(27(31)34-4)14-19-12-13-24(32-2)25(15-19)33-3/h7-10,12-13,15-17H,5-6,11,14,18H2,1-4H3/b21-16+
• InChIKey: WTGPVGYENJOIKF-LTGZKZEYSA-N
• XLogP: 5.74
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate (CID 10254698) is methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate is CCCCc1ncc(/C=C(\Cc2ccc(OC)c(OC)c2)C(=O)OC)n1Cc1ccccc1Cl.

What is the InChIKey of methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate?

The InChIKey is WTGPVGYENJOIKF-LTGZKZEYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-5-6-11-26-29-17-22(30(26)18-20-9-7-8-10-23(20)28)16-21(27(31)34-4)14-19-12-13-24(32-2)25(15-19)33-3/h7-10,12-13,15-17H,5-6,11,14,18H2,1-4H3/b21-16+.

What are the key properties of methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate?

methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate has a molecular weight of 483.01 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10254698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).