[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C28H25N3O4 — CID 14998939

About [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 14998939) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 14998939
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OC/C=C\c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(c2cccnc2)=C(C)N1
• InChI: InChI=1S/C28H25N3O4/c1-19-25(23-13-7-15-29-18-23)27(22-12-6-14-24(17-22)31(33)34)26(20(2)30-19)28(32)35-16-8-11-21-9-4-3-5-10-21/h3-15,17-18,27,30H,16H2,1-2H3/b11-8-
• InChIKey: BZFKGLQBDLTRHR-FLIBITNWSA-N
• XLogP: 5.64
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 14998939) is [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC/C=C\c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(c2cccnc2)=C(C)N1.

What is the InChIKey of [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is BZFKGLQBDLTRHR-FLIBITNWSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-25(23-13-7-15-29-18-23)27(22-12-6-14-24(17-22)31(33)34)26(20(2)30-19)28(32)35-16-8-11-21-9-4-3-5-10-21/h3-15,17-18,27,30H,16H2,1-2H3/b11-8-.

What are the key properties of [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?

[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 14998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).