5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C37H34N4O6 — CID 67842742

About 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 67842742) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 67842742
• Molecular Formula: C37H34N4O6
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.25
• IUPAC Name: 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC=C(CC=Cc2ccccc2)c2ccc(Cc3ncc[nH]3)cc2)=C(C)N1
• InChI: InChI=1S/C37H34N4O6/c1-24-33(36(42)43)35(30-12-7-13-31(23-30)41(45)46)34(25(2)40-24)37(44)47-21-18-28(11-6-10-26-8-4-3-5-9-26)29-16-14-27(15-17-29)22-32-38-19-20-39-32/h3-10,12-20,23,35,40H,11,21-22H2,1-2H3,(H,38,39)(H,42,43)
• InChIKey: VBYMLUNJBZBWHS-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 147.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 67842742) is 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC=C(CC=Cc2ccccc2)c2ccc(Cc3ncc[nH]3)cc2)=C(C)N1.

What is the InChIKey of 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is VBYMLUNJBZBWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6/c1-24-33(36(42)43)35(30-12-7-13-31(23-30)41(45)46)34(25(2)40-24)37(44)47-21-18-28(11-6-10-26-8-4-3-5-9-26)29-16-14-27(15-17-29)22-32-38-19-20-39-32/h3-10,12-20,23,35,40H,11,21-22H2,1-2H3,(H,38,39)(H,42,43).

What are the key properties of 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 630.70 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]-6-phenylhexa-2,5-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 67842742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).