(Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

C23H25BrN2O — CID 50859770

About (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile

(Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (PubChem CID 50859770) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• PubChem CID: 50859770
• Molecular Formula: C23H25BrN2O
• Molecular Weight: 425.37 g/mol
• Exact Mass: 424.12
• IUPAC Name: (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
• SMILES: COc1cc2c(cc1/C=C(\C#N)c1cccc(Br)c1)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C23H25BrN2O/c1-15-13-23(2,3)26(4)21-12-22(27-5)17(11-20(15)21)9-18(14-25)16-7-6-8-19(24)10-16/h6-12,15H,13H2,1-5H3/b18-9+
• InChIKey: NCEYQPUSPSZJLG-GIJQJNRQSA-N
• XLogP: 6.24
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.37
LogP ≤ 5	6.24
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)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile (CID 50859770) is (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is COc1cc2c(cc1/C=C(\C#N)c1cccc(Br)c1)C(C)CC(C)(C)N2C.

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

The InChIKey is NCEYQPUSPSZJLG-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H25BrN2O/c1-15-13-23(2,3)26(4)21-12-22(27-5)17(11-20(15)21)9-18(14-25)16-7-6-8-19(24)10-16/h6-12,15H,13H2,1-5H3/b18-9+.

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

(Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 425.37 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50859770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).