5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C25H26N2O8 — CID 67808984

About 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 67808984) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 67808984
• Molecular Formula: C25H26N2O8
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: COc1ccc(CCOC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C25H26N2O8/c1-14-21(24(28)29)23(17-6-5-7-18(12-17)27(31)32)22(15(2)26-14)25(30)35-11-10-16-8-9-19(33-3)13-20(16)34-4/h5-9,12-13,23,26H,10-11H2,1-4H3,(H,28,29)
• InChIKey: OWHBVEBZNHGOFN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 67808984) is 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is COc1ccc(CCOC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is OWHBVEBZNHGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-14-21(24(28)29)23(17-6-5-7-18(12-17)27(31)32)22(15(2)26-14)25(30)35-11-10-16-8-9-19(33-3)13-20(16)34-4/h5-9,12-13,23,26H,10-11H2,1-4H3,(H,28,29).

What are the key properties of 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,4-dimethoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 67808984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).