(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C26H27F3N2 — CID 50868746

About (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50868746) has the molecular formula C26H27F3N2 and a molecular weight of 424.51 g/mol. Its IUPAC name is (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• PubChem CID: 50868746
• Molecular Formula: C26H27F3N2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.21
• IUPAC Name: (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• SMILES: CCCN1c2cc(C)c(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H27F3N2/c1-6-11-31-24-12-17(2)20(14-23(24)18(3)15-25(31,4)5)13-21(16-30)19-7-9-22(10-8-19)26(27,28)29/h7-10,12-15H,6,11H2,1-5H3/b21-13+
• InChIKey: NAGLFRVZYOBQFB-FYJGNVAPSA-N
• XLogP: 7.49
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50868746) is (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is CCCN1c2cc(C)c(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)cc2C(C)=CC1(C)C.

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

The InChIKey is NAGLFRVZYOBQFB-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H27F3N2/c1-6-11-31-24-12-17(2)20(14-23(24)18(3)15-25(31,4)5)13-21(16-30)19-7-9-22(10-8-19)26(27,28)29/h7-10,12-15H,6,11H2,1-5H3/b21-13+.

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

(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 424.51 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50868746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).