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

C31H21Cl2N3O5 — CID 22787716

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

N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787716) has the molecular formula C31H21Cl2N3O5 and a molecular weight of 586.43 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22787716
• Molecular Formula: C31H21Cl2N3O5
• Molecular Weight: 586.43 g/mol
• Exact Mass: 585.09
• IUPAC Name: N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H21Cl2N3O5/c32-24-12-8-21(27(33)19-24)11-17-29(37)22-9-13-25(14-10-22)34-31(39)28(35-30(38)23-4-2-1-3-5-23)18-20-6-15-26(16-7-20)36(40)41/h1-19H,(H,34,39)(H,35,38)/b17-11+,28-18-
• InChIKey: CDGZJTAFVCWBNZ-NMEUUQBQSA-N
• XLogP: 7.21
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	7.21
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 N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22787716) is N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

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

The InChIKey is CDGZJTAFVCWBNZ-NMEUUQBQSA-N. The full InChI is InChI=1S/C31H21Cl2N3O5/c32-24-12-8-21(27(33)19-24)11-17-29(37)22-9-13-25(14-10-22)34-31(39)28(35-30(38)23-4-2-1-3-5-23)18-20-6-15-26(16-7-20)36(40)41/h1-19H,(H,34,39)(H,35,38)/b17-11+,28-18-.

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

N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 586.43 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).