bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H30N2O6 — CID 70431999

About bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70431999) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70431999
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC/C=C\c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C\c2ccccc2)=C(C)N1
• InChI: InChI=1S/C33H30N2O6/c1-23-29(32(36)40-20-10-16-25-12-5-3-6-13-25)31(27-18-9-19-28(22-27)35(38)39)30(24(2)34-23)33(37)41-21-11-17-26-14-7-4-8-15-26/h3-19,22,31,34H,20-21H2,1-2H3/b16-10-,17-11-
• InChIKey: UXABONBQLAQFKO-APGQMXJTSA-N
• XLogP: 6.34
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
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 bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70431999) is bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

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

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

The InChIKey is UXABONBQLAQFKO-APGQMXJTSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-23-29(32(36)40-20-10-16-25-12-5-3-6-13-25)31(27-18-9-19-28(22-27)35(38)39)30(24(2)34-23)33(37)41-21-11-17-26-14-7-4-8-15-26/h3-19,22,31,34H,20-21H2,1-2H3/b16-10-,17-11-.

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

bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 550.61 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70431999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).