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

C25H22ClN3O7 — CID 46496985

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

2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 46496985) has the molecular formula C25H22ClN3O7 and a molecular weight of 511.92 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 46496985
• Molecular Formula: C25H22ClN3O7
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.11
• IUPAC Name: 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-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(OC)c(OC)c2)c(Cl)c1
• InChI: InChI=1S/C25H22ClN3O7/c1-34-18-8-9-19(20(26)14-18)24(30)28-21(12-15-5-4-6-17(11-15)29(32)33)25(31)27-16-7-10-22(35-2)23(13-16)36-3/h4-14H,1-3H3,(H,27,31)(H,28,30)/b21-12+
• InChIKey: SDYLXDIBEKTCRC-CIAFOILYSA-N
• XLogP: 4.68
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 46496985) is 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

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

The canonical SMILES for 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-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(OC)c(OC)c2)c(Cl)c1.

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

The InChIKey is SDYLXDIBEKTCRC-CIAFOILYSA-N. The full InChI is InChI=1S/C25H22ClN3O7/c1-34-18-8-9-19(20(26)14-18)24(30)28-21(12-15-5-4-6-17(11-15)29(32)33)25(31)27-16-7-10-22(35-2)23(13-16)36-3/h4-14H,1-3H3,(H,27,31)(H,28,30)/b21-12+.

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

2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 511.92 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 46496985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).