N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

C21H11ClF3N3O4 — CID 4710476

About N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 4710476) has the molecular formula C21H11ClF3N3O4 and a molecular weight of 461.78 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
• PubChem CID: 4710476
• Molecular Formula: C21H11ClF3N3O4
• Molecular Weight: 461.78 g/mol
• Exact Mass: 461.04
• IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C21H11ClF3N3O4/c22-17-10-15(28(30)31)4-6-18(17)27-20(29)13(11-26)9-16-5-7-19(32-16)12-2-1-3-14(8-12)21(23,24)25/h1-10H,(H,27,29)
• InChIKey: NIHPXYJPXBUQME-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.78
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 4710476) is N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

The InChIKey is NIHPXYJPXBUQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3O4/c22-17-10-15(28(30)31)4-6-18(17)27-20(29)13(11-26)9-16-5-7-19(32-16)12-2-1-3-14(8-12)21(23,24)25/h1-10H,(H,27,29).

What are the key properties of N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?

N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 461.78 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4710476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).