2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide

C22H13ClF2N4O6 — CID 46497297

About 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide

2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide (PubChem CID 46497297) has the molecular formula C22H13ClF2N4O6 and a molecular weight of 502.82 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide
• PubChem CID: 46497297
• Molecular Formula: C22H13ClF2N4O6
• Molecular Weight: 502.82 g/mol
• Exact Mass: 502.05
• IUPAC Name: 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide
• SMILES: O=C(Nc1ccc(F)cc1F)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C22H13ClF2N4O6/c23-17-6-5-15(29(34)35)11-16(17)21(30)27-20(9-12-2-1-3-14(8-12)28(32)33)22(31)26-19-7-4-13(24)10-18(19)25/h1-11H,(H,26,31)(H,27,30)/b20-9-
• InChIKey: BLWNHNGQMZUTEA-UKWGHVSLSA-N
• XLogP: 4.84
• TPSA: 144.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.82
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide (CID 46497297) is 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide is O=C(Nc1ccc(F)cc1F)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide?

The InChIKey is BLWNHNGQMZUTEA-UKWGHVSLSA-N. The full InChI is InChI=1S/C22H13ClF2N4O6/c23-17-6-5-15(29(34)35)11-16(17)21(30)27-20(9-12-2-1-3-14(8-12)28(32)33)22(31)26-19-7-4-13(24)10-18(19)25/h1-11H,(H,26,31)(H,27,30)/b20-9-.

What are the key properties of 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide?

2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide has a molecular weight of 502.82 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 46497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).