N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

C25H20F3N3O7 — CID 91969772

About N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 91969772) has the molecular formula C25H20F3N3O7 and a molecular weight of 531.44 g/mol. Its IUPAC name is N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 91969772
• Molecular Formula: C25H20F3N3O7
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H20F3N3O7/c1-36-21-13-16(19(31(34)35)14-22(21)37-2)12-18(30-23(32)15-8-4-3-5-9-15)24(33)29-17-10-6-7-11-20(17)38-25(26,27)28/h3-14H,1-2H3,(H,29,33)(H,30,32)
• InChIKey: TZBXBQSUEHFAFV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.92
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 N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 91969772) is N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2OC(F)(F)F)c([N+](=O)[O-])cc1OC.

What is the InChIKey of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The InChIKey is TZBXBQSUEHFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O7/c1-36-21-13-16(19(31(34)35)14-22(21)37-2)12-18(30-23(32)15-8-4-3-5-9-15)24(33)29-17-10-6-7-11-20(17)38-25(26,27)28/h3-14H,1-2H3,(H,29,33)(H,30,32).

What are the key properties of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 531.44 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).