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

C24H24ClN3O4 — CID 15144940

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid (PubChem CID 15144940) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
• PubChem CID: 15144940
• Molecular Formula: C24H24ClN3O4
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.15
• IUPAC Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2ccc([N+](=O)[O-])cc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-2-3-8-23-26-15-21(27(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(12-10-17)28(31)32/h4-7,9-12,14-15H,2-3,8,13,16H2,1H3,(H,29,30)/b19-14+
• InChIKey: RVIZMQOKPPHJHF-XMHGGMMESA-N
• XLogP: 5.55
• TPSA: 98.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid (CID 15144940) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc([N+](=O)[O-])cc2)C(=O)O)n1Cc1ccccc1Cl.

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

The InChIKey is RVIZMQOKPPHJHF-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-2-3-8-23-26-15-21(27(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(12-10-17)28(31)32/h4-7,9-12,14-15H,2-3,8,13,16H2,1H3,(H,29,30)/b19-14+.

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid has a molecular weight of 453.93 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).