ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C24H24ClN3O6 — CID 19980516

About ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 19980516) has the molecular formula C24H24ClN3O6 and a molecular weight of 485.92 g/mol. Its IUPAC name is ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 19980516
• Molecular Formula: C24H24ClN3O6
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.14
• IUPAC Name: ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(CCC(Cl)c2ccccc2)NC(C)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24ClN3O6/c1-3-34-24(29)22-20(13-12-19(25)16-8-5-4-6-9-16)26-15(2)23(28(32)33)21(22)17-10-7-11-18(14-17)27(30)31/h4-11,14,19,21,26H,3,12-13H2,1-2H3
• InChIKey: XJSKSEZDDDOUMO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 19980516) is ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CCC(Cl)c2ccccc2)NC(C)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is XJSKSEZDDDOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6/c1-3-34-24(29)22-20(13-12-19(25)16-8-5-4-6-9-16)26-15(2)23(28(32)33)21(22)17-10-7-11-18(14-17)27(30)31/h4-11,14,19,21,26H,3,12-13H2,1-2H3.

What are the key properties of ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 485.92 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3-chloro-3-phenylpropyl)-6-methyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19980516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).