(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide

C25H27FN2O3 — CID 44807292

About (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 44807292) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 44807292
• Molecular Formula: C25H27FN2O3
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20
• IUPAC Name: (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C25H27FN2O3/c1-2-30-24-15-18(12-13-23(24)31-17-19-8-6-7-11-22(19)26)14-20(16-27)25(29)28-21-9-4-3-5-10-21/h6-8,11-15,21H,2-5,9-10,17H2,1H3,(H,28,29)/b20-14+
• InChIKey: CGLAEEQERNUOEZ-XSFVSMFZSA-N
• XLogP: 5.16
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide (CID 44807292) is (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccccc1F.

What is the InChIKey of (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is CGLAEEQERNUOEZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-2-30-24-15-18(12-13-23(24)31-17-19-8-6-7-11-22(19)26)14-20(16-27)25(29)28-21-9-4-3-5-10-21/h6-8,11-15,21H,2-5,9-10,17H2,1H3,(H,28,29)/b20-14+.

What are the key properties of (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide?

(E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 422.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-cyclohexyl-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 44807292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).