2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C25H22ClN3O5 — CID 46496976

About 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 46496976) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 46496976
• Molecular Formula: C25H22ClN3O5
• Molecular Weight: 479.92 g/mol
• Exact Mass: 479.12
• IUPAC Name: 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1
• InChI: InChI=1S/C25H22ClN3O5/c1-15-7-8-18(11-16(15)2)27-25(31)23(13-17-5-4-6-19(12-17)29(32)33)28-24(30)21-10-9-20(34-3)14-22(21)26/h4-14H,1-3H3,(H,27,31)(H,28,30)/b23-13+
• InChIKey: PGTPANYRZOVWFO-YDZHTSKRSA-N
• XLogP: 5.28
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.92
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 46496976) is 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is PGTPANYRZOVWFO-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-15-7-8-18(11-16(15)2)27-25(31)23(13-17-5-4-6-19(12-17)29(32)33)28-24(30)21-10-9-20(34-3)14-22(21)26/h4-14H,1-3H3,(H,27,31)(H,28,30)/b23-13+.

What are the key properties of 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 479.92 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 46496976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).