2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one

C24H24BrNO2 — CID 139214339

IUPAC2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H24BrNO2/c1-24(2)13-21-23(22(27)14-24)19(15-6-10-18(28-3)11-7-15)12-20(26-21)16-4-8-17(25)9-5-16/h4-12,19,26H,13-14H2,1-3H3
InChIKeyYVFALELUXHSPPQ-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.83
Rot. Bonds3

About 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one

2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 139214339) has the molecular formula C24H24BrNO2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID139214339
Molecular FormulaC24H24BrNO2
Molecular Weight438.37 g/mol
Exact Mass437.10
IUPAC Name2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCOc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C24H24BrNO2/c1-24(2)13-21-23(22(27)14-24)19(15-6-10-18(28-3)11-7-15)12-20(26-21)16-4-8-17(25)9-5-16/h4-12,19,26H,13-14H2,1-3H3
InChIKeyYVFALELUXHSPPQ-UHFFFAOYSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one (CID 139214339) is 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one is COc1ccc(C2C=C(c3ccc(Br)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is YVFALELUXHSPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO2/c1-24(2)13-21-23(22(27)14-24)19(15-6-10-18(28-3)11-7-15)12-20(26-21)16-4-8-17(25)9-5-16/h4-12,19,26H,13-14H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one?
2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 438.37 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 139214339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).