(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C25H21FN2O3 — CID 17280394

About (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 17280394) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
• PubChem CID: 17280394
• Molecular Formula: C25H21FN2O3
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.15
• IUPAC Name: (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
• SMILES: COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H21FN2O3/c1-17-3-12-24(30-2)23(13-17)28-25(29)20(15-27)14-18-6-10-22(11-7-18)31-16-19-4-8-21(26)9-5-19/h3-14H,16H2,1-2H3,(H,28,29)/b20-14+
• InChIKey: UBZAWIDKXYCSNJ-XSFVSMFZSA-N
• XLogP: 5.27
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.27
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-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 17280394) is (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?

The InChIKey is UBZAWIDKXYCSNJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-17-3-12-24(30-2)23(13-17)28-25(29)20(15-27)14-18-6-10-22(11-7-18)31-16-19-4-8-21(26)9-5-19/h3-14H,16H2,1-2H3,(H,28,29)/b20-14+.

What are the key properties of (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?

(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 416.45 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 17280394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).