2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide

C23H16Cl2FN3O4 — CID 46497223

About 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide

2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide (PubChem CID 46497223) has the molecular formula C23H16Cl2FN3O4 and a molecular weight of 488.30 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
• PubChem CID: 46497223
• Molecular Formula: C23H16Cl2FN3O4
• Molecular Weight: 488.30 g/mol
• Exact Mass: 487.05
• IUPAC Name: 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
• SMILES: Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1Cl
• InChI: InChI=1S/C23H16Cl2FN3O4/c1-13-5-7-16(12-19(13)24)27-23(31)21(10-14-3-2-4-17(9-14)29(32)33)28-22(30)18-8-6-15(26)11-20(18)25/h2-12H,1H3,(H,27,31)(H,28,30)/b21-10-
• InChIKey: RJKRMUSCRFEOGL-FBHDLOMBSA-N
• XLogP: 5.76
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.30
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide (CID 46497223) is 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide is Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(F)cc2Cl)cc1Cl.

What is the InChIKey of 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide?

The InChIKey is RJKRMUSCRFEOGL-FBHDLOMBSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O4/c1-13-5-7-16(12-19(13)24)27-23(31)21(10-14-3-2-4-17(9-14)29(32)33)28-22(30)18-8-6-15(26)11-20(18)25/h2-12H,1H3,(H,27,31)(H,28,30)/b21-10-.

What are the key properties of 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide?

2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide has a molecular weight of 488.30 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 46497223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).