N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C26H21ClFN3O4 — CID 4267221

About N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide

N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 4267221) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 4267221
• Molecular Formula: C26H21ClFN3O4
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H21ClFN3O4/c1-2-34-24-13-17(12-18(15-29)26(33)30-20-7-5-6-19(27)14-20)10-11-23(24)35-16-25(32)31-22-9-4-3-8-21(22)28/h3-14H,2,16H2,1H3,(H,30,33)(H,31,32)
• InChIKey: UHGRLFZZHRCIEE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 4267221) is N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccccc1F.

What is the InChIKey of N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is UHGRLFZZHRCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-2-34-24-13-17(12-18(15-29)26(33)30-20-7-5-6-19(27)14-20)10-11-23(24)35-16-25(32)31-22-9-4-3-8-21(22)28/h3-14H,2,16H2,1H3,(H,30,33)(H,31,32).

What are the key properties of N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 493.92 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 4267221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).