bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C27H32N2O7 — CID 34257538

About bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 34257538) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 34257538
• Molecular Formula: C27H32N2O7
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C(=O)OCC(C)C)=C(C)N1
• InChI: InChI=1S/C27H32N2O7/c1-15(2)13-34-26(30)23-17(5)28-18(6)24(27(31)35-14-16(3)4)25(23)22-12-11-21(36-22)19-7-9-20(10-8-19)29(32)33/h7-12,15-16,25,28H,13-14H2,1-6H3
• InChIKey: CULOZLVGZIODSF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 120.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.49
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 bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 34257538) is bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C(=O)OCC(C)C)=C(C)N1.

What is the InChIKey of bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is CULOZLVGZIODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-15(2)13-34-26(30)23-17(5)28-18(6)24(27(31)35-14-16(3)4)25(23)22-12-11-21(36-22)19-7-9-20(10-8-19)29(32)33/h7-12,15-16,25,28H,13-14H2,1-6H3.

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

bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 34257538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).