tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C23H29ClN2O5 — CID 18962971

About tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 18962971) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 18962971
• Molecular Formula: C23H29ClN2O5
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.18
• IUPAC Name: tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC(=O)C1=C(CCCCCl)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H29ClN2O5/c1-14-19(22(28)31-23(3,4)5)21(16-9-8-10-17(13-16)26(29)30)20(15(2)27)18(25-14)11-6-7-12-24/h8-10,13,21,25H,6-7,11-12H2,1-5H3
• InChIKey: PJVOTHZYLCWZNE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 18962971) is tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(CCCCCl)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is PJVOTHZYLCWZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-14-19(22(28)31-23(3,4)5)21(16-9-8-10-17(13-16)26(29)30)20(15(2)27)18(25-14)11-6-7-12-24/h8-10,13,21,25H,6-7,11-12H2,1-5H3.

What are the key properties of tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-acetyl-6-(4-chlorobutyl)-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 18962971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).