[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C30H31ClN4O3 — CID 22949178

About [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 22949178) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 22949178
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)NCCCn2ccnc2)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
• InChI: InChI=1S/C30H31ClN4O3/c1-21-26(29(36)33-14-8-16-35-17-15-32-20-35)28(24-12-6-13-25(31)19-24)27(22(2)34-21)30(37)38-18-7-11-23-9-4-3-5-10-23/h3-7,9-13,15,17,19-20,28,34H,8,14,16,18H2,1-2H3,(H,33,36)/b11-7+
• InChIKey: IVQNKFMVDJZLKU-YRNVUSSQSA-N
• XLogP: 5.23
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 22949178) is [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NCCCn2ccnc2)C(c2cccc(Cl)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1.

What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is IVQNKFMVDJZLKU-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H31ClN4O3/c1-21-26(29(36)33-14-8-16-35-17-15-32-20-35)28(24-12-6-13-25(31)19-24)27(22(2)34-21)30(37)38-18-7-11-23-9-4-3-5-10-23/h3-7,9-13,15,17,19-20,28,34H,8,14,16,18H2,1-2H3,(H,33,36)/b11-7+.

What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 531.06 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-5-(3-imidazol-1-ylpropylcarbamoyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 22949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).