bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H30N2O8 — CID 70413045

About bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70413045) has the molecular formula C31H30N2O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70413045
• Molecular Formula: C31H30N2O8
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.20
• IUPAC Name: bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCc2ccc(O)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCc2ccc(O)cc2)=C(C)N1
• InChI: InChI=1S/C31H30N2O8/c1-19-27(30(36)40-16-14-21-6-10-25(34)11-7-21)29(23-4-3-5-24(18-23)33(38)39)28(20(2)32-19)31(37)41-17-15-22-8-12-26(35)13-9-22/h3-13,18,29,32,34-35H,14-17H2,1-2H3
• InChIKey: JPBNGIWGBIHCJC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70413045) is bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCc2ccc(O)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCc2ccc(O)cc2)=C(C)N1.

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

The InChIKey is JPBNGIWGBIHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O8/c1-19-27(30(36)40-16-14-21-6-10-25(34)11-7-21)29(23-4-3-5-24(18-23)33(38)39)28(20(2)32-19)31(37)41-17-15-22-8-12-26(35)13-9-22/h3-13,18,29,32,34-35H,14-17H2,1-2H3.

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

bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 558.59 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).