[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate

C20H15FIN3O6 — CID 1128251

About [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate

[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate (PubChem CID 1128251) has the molecular formula C20H15FIN3O6 and a molecular weight of 539.26 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate
• PubChem CID: 1128251
• Molecular Formula: C20H15FIN3O6
• Molecular Weight: 539.26 g/mol
• Exact Mass: 539.00
• IUPAC Name: [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(I)c1OC(C)=O
• InChI: InChI=1S/C20H15FIN3O6/c1-3-30-18-8-12(7-16(22)19(18)31-11(2)26)6-13(10-23)20(27)24-17-9-14(25(28)29)4-5-15(17)21/h4-9H,3H2,1-2H3,(H,24,27)/b13-6+
• InChIKey: QAVPSSKIXLNMGZ-AWNIVKPZSA-N
• XLogP: 4.21
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.26
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'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 [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate?

The IUPAC name of [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate (CID 1128251) is [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate?

The canonical SMILES for [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate is CCOc1cc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(I)c1OC(C)=O.

What is the InChIKey of [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate?

The InChIKey is QAVPSSKIXLNMGZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H15FIN3O6/c1-3-30-18-8-12(7-16(22)19(18)31-11(2)26)6-13(10-23)20(27)24-17-9-14(25(28)29)4-5-15(17)21/h4-9H,3H2,1-2H3,(H,24,27)/b13-6+.

What are the key properties of [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate?

[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate has a molecular weight of 539.26 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate is sourced from PubChem (CID 1128251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).