bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H30N2O6 — CID 86741578

About bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 86741578) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 86741578
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=CC=CC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H30N2O6/c1-5-7-9-11-16-34-26(30)23-19(3)28-20(4)24(27(31)35-17-12-10-8-6-2)25(23)21-14-13-15-22(18-21)29(32)33/h5-15,18,25,28H,16-17H2,1-4H3
• InChIKey: UGFPCGKOSJAHRY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.18
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 86741578) is bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC=CC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=CC=CC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UGFPCGKOSJAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-7-9-11-16-34-26(30)23-19(3)28-20(4)24(27(31)35-17-12-10-8-6-2)25(23)21-14-13-15-22(18-21)29(32)33/h5-15,18,25,28H,16-17H2,1-4H3.

What are the key properties of bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 86741578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).