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

C25H19F3N2O2 — CID 17276616

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

(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 17276616) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 17276616
• Molecular Formula: C25H19F3N2O2
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.14
• IUPAC Name: (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H19F3N2O2/c1-17-9-11-18(12-10-17)16-32-23-8-3-2-5-19(23)13-20(15-29)24(31)30-22-7-4-6-21(14-22)25(26,27)28/h2-14H,16H2,1H3,(H,30,31)/b20-13+
• InChIKey: UJXFMKQTLYEKFD-DEDYPNTBSA-N
• XLogP: 6.14
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 17276616) is (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is UJXFMKQTLYEKFD-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-17-9-11-18(12-10-17)16-32-23-8-3-2-5-19(23)13-20(15-29)24(31)30-22-7-4-6-21(14-22)25(26,27)28/h2-14H,16H2,1H3,(H,30,31)/b20-13+.

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

(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 436.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17276616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).