N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H27N3O7 — CID 22787720

About N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787720) has the molecular formula C33H27N3O7 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787720
• Molecular Formula: C33H27N3O7
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.18
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C33H27N3O7/c1-42-28-17-19-31(43-2)25(21-28)12-18-30(37)23-10-13-26(14-11-23)34-33(39)29(35-32(38)24-6-4-3-5-7-24)20-22-8-15-27(16-9-22)36(40)41/h3-21H,1-2H3,(H,34,39)(H,35,38)/b18-12+,29-20-
• InChIKey: YIXHKGRTAPZSEU-LMQMHXRRSA-N
• XLogP: 5.92
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	5.92
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-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22787720) is N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YIXHKGRTAPZSEU-LMQMHXRRSA-N. The full InChI is InChI=1S/C33H27N3O7/c1-42-28-17-19-31(43-2)25(21-28)12-18-30(37)23-10-13-26(14-11-23)34-33(39)29(35-32(38)24-6-4-3-5-7-24)20-22-8-15-27(16-9-22)36(40)41/h3-21H,1-2H3,(H,34,39)(H,35,38)/b18-12+,29-20-.

What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 577.59 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).