(Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

C23H24BrFN2 — CID 50861206

About (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

(Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (PubChem CID 50861206) has the molecular formula C23H24BrFN2 and a molecular weight of 427.36 g/mol. Its IUPAC name is (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• PubChem CID: 50861206
• Molecular Formula: C23H24BrFN2
• Molecular Weight: 427.36 g/mol
• Exact Mass: 426.11
• IUPAC Name: (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• SMILES: CCN1c2cc(F)c(/C=C(\C#N)c3cccc(Br)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H24BrFN2/c1-5-27-22-12-21(25)17(11-20(22)15(2)13-23(27,3)4)9-18(14-26)16-7-6-8-19(24)10-16/h6-12,15H,5,13H2,1-4H3/b18-9+
• InChIKey: NZRYNTKCQOVQJV-GIJQJNRQSA-N
• XLogP: 6.76
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.36
LogP ≤ 5	6.76
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)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (CID 50861206) is (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is CCN1c2cc(F)c(/C=C(\C#N)c3cccc(Br)c3)cc2C(C)CC1(C)C.

What is the InChIKey of (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The InChIKey is NZRYNTKCQOVQJV-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H24BrFN2/c1-5-27-22-12-21(25)17(11-20(22)15(2)13-23(27,3)4)9-18(14-26)16-7-6-8-19(24)10-16/h6-12,15H,5,13H2,1-4H3/b18-9+.

What are the key properties of (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

(Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 427.36 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50861206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).