3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C24H19BrClN3O6 — CID 46497435

About 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 46497435) has the molecular formula C24H19BrClN3O6 and a molecular weight of 560.79 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 46497435
• Molecular Formula: C24H19BrClN3O6
• Molecular Weight: 560.79 g/mol
• Exact Mass: 559.01
• IUPAC Name: 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-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)Nc2cc(Cl)ccc2OC)cc1Br
• InChI: InChI=1S/C24H19BrClN3O6/c1-34-21-8-6-15(12-18(21)25)23(30)28-20(11-14-4-3-5-17(10-14)29(32)33)24(31)27-19-13-16(26)7-9-22(19)35-2/h3-13H,1-2H3,(H,27,31)(H,28,30)/b20-11-
• InChIKey: YKQDLGAJNAJMAO-JAIQZWGSSA-N
• XLogP: 5.44
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 46497435) is 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-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)Nc2cc(Cl)ccc2OC)cc1Br.

What is the InChIKey of 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is YKQDLGAJNAJMAO-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19BrClN3O6/c1-34-21-8-6-15(12-18(21)25)23(30)28-20(11-14-4-3-5-17(10-14)29(32)33)24(31)27-19-13-16(26)7-9-22(19)35-2/h3-13H,1-2H3,(H,27,31)(H,28,30)/b20-11-.

What are the key properties of 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?

3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 560.79 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 46497435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).