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

C22H13Cl3FN3O4 — CID 46497221

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

2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide (PubChem CID 46497221) has the molecular formula C22H13Cl3FN3O4 and a molecular weight of 508.72 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
• PubChem CID: 46497221
• Molecular Formula: C22H13Cl3FN3O4
• Molecular Weight: 508.72 g/mol
• Exact Mass: 507.00
• IUPAC Name: 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
• SMILES: O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C22H13Cl3FN3O4/c23-13-4-7-19(18(25)10-13)27-22(31)20(9-12-2-1-3-15(8-12)29(32)33)28-21(30)16-6-5-14(26)11-17(16)24/h1-11H,(H,27,31)(H,28,30)/b20-9-
• InChIKey: OMWJAFBJATYBHW-UKWGHVSLSA-N
• XLogP: 6.10
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.72
LogP ≤ 5	6.10
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-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide (CID 46497221) is 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for 2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide is O=C(Nc1ccc(Cl)cc1Cl)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(F)cc1Cl.

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

The InChIKey is OMWJAFBJATYBHW-UKWGHVSLSA-N. The full InChI is InChI=1S/C22H13Cl3FN3O4/c23-13-4-7-19(18(25)10-13)27-22(31)20(9-12-2-1-3-15(8-12)29(32)33)28-21(30)16-6-5-14(26)11-17(16)24/h1-11H,(H,27,31)(H,28,30)/b20-9-.

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

2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide has a molecular weight of 508.72 g/mol, XLogP of 6.10, 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-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 46497221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).