bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C47H42N2O10 — CID 70380577

About bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70380577) has the molecular formula C47H42N2O10 and a molecular weight of 794.86 g/mol. Its IUPAC name is bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70380577
• Molecular Formula: C47H42N2O10
• Molecular Weight: 794.86 g/mol
• Exact Mass: 794.28
• IUPAC Name: bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCC2COC(c3ccccc3)(c3ccccc3)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC(c3ccccc3)(c3ccccc3)O2)=C(C)N1
• InChI: InChI=1S/C47H42N2O10/c1-31-41(44(50)54-27-39-29-56-46(58-39,34-17-7-3-8-18-34)35-19-9-4-10-20-35)43(33-16-15-25-38(26-33)49(52)53)42(32(2)48-31)45(51)55-28-40-30-57-47(59-40,36-21-11-5-12-22-36)37-23-13-6-14-24-37/h3-26,39-40,43,48H,27-30H2,1-2H3
• InChIKey: XJZUGDALWGNYRW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 144.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.86
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70380577) is bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC2COC(c3ccccc3)(c3ccccc3)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2COC(c3ccccc3)(c3ccccc3)O2)=C(C)N1.

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

The InChIKey is XJZUGDALWGNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2O10/c1-31-41(44(50)54-27-39-29-56-46(58-39,34-17-7-3-8-18-34)35-19-9-4-10-20-35)43(33-16-15-25-38(26-33)49(52)53)42(32(2)48-31)45(51)55-28-40-30-57-47(59-40,36-21-11-5-12-22-36)37-23-13-6-14-24-37/h3-26,39-40,43,48H,27-30H2,1-2H3.

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

bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 794.86 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70380577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).