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

C25H25N3O8 — CID 70085452

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

5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70085452) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70085452
• Molecular Formula: C25H25N3O8
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.16
• IUPAC Name: 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H25N3O8/c1-14-21(24(30)31)23(17-5-4-6-19(13-17)28(33)34)22(15(2)26-14)25(32)36-12-11-35-20-9-7-18(8-10-20)27-16(3)29/h4-10,13,23,26H,11-12H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: NXJUUNGWXJWPLQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 157.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70085452) is 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC(=O)Nc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is NXJUUNGWXJWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-14-21(24(30)31)23(17-5-4-6-19(13-17)28(33)34)22(15(2)26-14)25(32)36-12-11-35-20-9-7-18(8-10-20)27-16(3)29/h4-10,13,23,26H,11-12H2,1-3H3,(H,27,29)(H,30,31).

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

5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 495.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-acetamidophenoxy)ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70085452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).