methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate

C22H18F3IN2O5 — CID 126243529

About methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate

methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126243529) has the molecular formula C22H18F3IN2O5 and a molecular weight of 574.29 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126243529
• Molecular Formula: C22H18F3IN2O5
• Molecular Weight: 574.29 g/mol
• Exact Mass: 574.02
• IUPAC Name: methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C22H18F3IN2O5/c1-3-32-18-9-13(8-17(26)20(18)33-12-19(29)31-2)7-14(11-27)21(30)28-16-6-4-5-15(10-16)22(23,24)25/h4-10H,3,12H2,1-2H3,(H,28,30)/b14-7-
• InChIKey: WBFBOLOXULEDFQ-AUWJEWJLSA-N
• XLogP: 4.81
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.29
LogP ≤ 5	4.81
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126243529) is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate?

The InChIKey is WBFBOLOXULEDFQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C22H18F3IN2O5/c1-3-32-18-9-13(8-17(26)20(18)33-12-19(29)31-2)7-14(11-27)21(30)28-16-6-4-5-15(10-16)22(23,24)25/h4-10H,3,12H2,1-2H3,(H,28,30)/b14-7-.

What are the key properties of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate?

methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 574.29 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126243529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).