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

C25H27F3N2 — CID 50860428

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

(Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50860428) has the molecular formula C25H27F3N2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• PubChem CID: 50860428
• Molecular Formula: C25H27F3N2
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.21
• IUPAC Name: (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• SMILES: CCN1c2cc(C)c(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H27F3N2/c1-6-30-23-11-16(2)19(13-22(23)17(3)14-24(30,4)5)12-20(15-29)18-7-9-21(10-8-18)25(26,27)28/h7-13,17H,6,14H2,1-5H3/b20-12+
• InChIKey: CCZRUBAOFCVRCS-UDWIEESQSA-N
• XLogP: 7.19
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	7.19
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-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50860428) is (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is CCN1c2cc(C)c(/C=C(\C#N)c3ccc(C(F)(F)F)cc3)cc2C(C)CC1(C)C.

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

The InChIKey is CCZRUBAOFCVRCS-UDWIEESQSA-N. The full InChI is InChI=1S/C25H27F3N2/c1-6-30-23-11-16(2)19(13-22(23)17(3)14-24(30,4)5)12-20(15-29)18-7-9-21(10-8-18)25(26,27)28/h7-13,17H,6,14H2,1-5H3/b20-12+.

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

(Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 412.50 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50860428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).