[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

C24H16ClF3N2O5S — CID 126070332

About [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126070332) has the molecular formula C24H16ClF3N2O5S and a molecular weight of 536.92 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126070332
• Molecular Formula: C24H16ClF3N2O5S
• Molecular Weight: 536.92 g/mol
• Exact Mass: 536.04
• IUPAC Name: [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H16ClF3N2O5S/c1-34-22-12-15(5-10-21(22)35-36(32,33)20-8-6-18(25)7-9-20)11-16(14-29)23(31)30-19-4-2-3-17(13-19)24(26,27)28/h2-13H,1H3,(H,30,31)/b16-11+
• InChIKey: ASLASQJOLYGVLW-LFIBNONCSA-N
• XLogP: 5.68
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.92
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (CID 126070332) is [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.

What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?

The InChIKey is ASLASQJOLYGVLW-LFIBNONCSA-N. The full InChI is InChI=1S/C24H16ClF3N2O5S/c1-34-22-12-15(5-10-21(22)35-36(32,33)20-8-6-18(25)7-9-20)11-16(14-29)23(31)30-19-4-2-3-17(13-19)24(26,27)28/h2-13H,1H3,(H,30,31)/b16-11+.

What are the key properties of [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?

[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 536.92 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126070332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).