(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C25H25F3N2O — CID 50867698

About (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50867698) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• PubChem CID: 50867698
• Molecular Formula: C25H25F3N2O
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.19
• IUPAC Name: (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
• SMILES: CCN1c2cc(OC)c(/C=C(\C#N)c3cccc(C(F)(F)F)c3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H25F3N2O/c1-6-30-22-13-23(31-5)18(12-21(22)16(2)14-24(30,3)4)10-19(15-29)17-8-7-9-20(11-17)25(26,27)28/h7-14H,6H2,1-5H3/b19-10+
• InChIKey: AKCSUUJIGYGGPS-VXLYETTFSA-N
• XLogP: 6.80
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50867698) is (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is CCN1c2cc(OC)c(/C=C(\C#N)c3cccc(C(F)(F)F)c3)cc2C(C)=CC1(C)C.

What is the InChIKey of (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

The InChIKey is AKCSUUJIGYGGPS-VXLYETTFSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-6-30-22-13-23(31-5)18(12-21(22)16(2)14-24(30,3)4)10-19(15-29)17-8-7-9-20(11-17)25(26,27)28/h7-14H,6H2,1-5H3/b19-10+.

What are the key properties of (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?

(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 426.48 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50867698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).