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

C25H22BrN3O5 — CID 46497386

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

5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497386) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• PubChem CID: 46497386
• Molecular Formula: C25H22BrN3O5
• Molecular Weight: 524.37 g/mol
• Exact Mass: 523.07
• IUPAC Name: 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• SMILES: COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C25H22BrN3O5/c1-15-4-8-19(12-16(15)2)27-25(31)22(13-17-5-9-20(10-6-17)29(32)33)28-24(30)21-14-18(26)7-11-23(21)34-3/h4-14H,1-3H3,(H,27,31)(H,28,30)/b22-13-
• InChIKey: ALMUWVLPRPHQBX-XKZIYDEJSA-N
• XLogP: 5.39
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.37
LogP ≤ 5	5.39
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 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497386) is 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

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

The canonical SMILES for 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)c(C)c1.

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

The InChIKey is ALMUWVLPRPHQBX-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-15-4-8-19(12-16(15)2)27-25(31)22(13-17-5-9-20(10-6-17)29(32)33)28-24(30)21-14-18(26)7-11-23(21)34-3/h4-14H,1-3H3,(H,27,31)(H,28,30)/b22-13-.

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

5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 524.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).