methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate

C23H25ClN2O3 — CID 10341627

About methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate

methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate (PubChem CID 10341627) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
• PubChem CID: 10341627
• Molecular Formula: C23H25ClN2O3
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.16
• IUPAC Name: methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
• SMILES: CCCCc1ncc(/C=C(/Cc2ccco2)C(=O)OC)n1Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O3/c1-3-4-11-22-25-15-19(26(22)16-17-8-5-6-10-21(17)24)13-18(23(27)28-2)14-20-9-7-12-29-20/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3/b18-13-
• InChIKey: BFUPTWCYUXSBJL-AQTBWJFISA-N
• XLogP: 5.32
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate?

The IUPAC name of methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate (CID 10341627) is methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate?

The canonical SMILES for methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate is CCCCc1ncc(/C=C(/Cc2ccco2)C(=O)OC)n1Cc1ccccc1Cl.

What is the InChIKey of methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate?

The InChIKey is BFUPTWCYUXSBJL-AQTBWJFISA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-4-11-22-25-15-19(26(22)16-17-8-5-6-10-21(17)24)13-18(23(27)28-2)14-20-9-7-12-29-20/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3/b18-13-.

What are the key properties of methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate?

methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate has a molecular weight of 412.92 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 10341627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).