[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C31H28N4O5 — CID 14998987

About [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 14998987) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 14998987
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C(c2cccc([N+](=O)[O-])c2)C(c2ccco2)=C(C)N1
• InChI: InChI=1S/C31H28N4O5/c1-21-28(27-9-5-16-39-27)30(25-7-3-8-26(18-25)35(37)38)29(22(2)33-21)31(36)40-17-4-6-23-10-12-24(13-11-23)19-34-15-14-32-20-34/h3-16,18,20,30,33H,17,19H2,1-2H3/b6-4+
• InChIKey: HFIKNOJEHSSNNJ-GQCTYLIASA-N
• XLogP: 6.08
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 14998987) is [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C(c2cccc([N+](=O)[O-])c2)C(c2ccco2)=C(C)N1.

What is the InChIKey of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is HFIKNOJEHSSNNJ-GQCTYLIASA-N. The full InChI is InChI=1S/C31H28N4O5/c1-21-28(27-9-5-16-39-27)30(25-7-3-8-26(18-25)35(37)38)29(22(2)33-21)31(36)40-17-4-6-23-10-12-24(13-11-23)19-34-15-14-32-20-34/h3-16,18,20,30,33H,17,19H2,1-2H3/b6-4+.

What are the key properties of [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 5-(furan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14998987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).