3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one

C22H16ClNO2 — CID 134912777

IUPAC3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16ClNO2/c1-26-19-12-10-18(11-13-19)24-21(15-6-8-17(23)9-7-15)14-16-4-2-3-5-20(16)22(24)25/h2-14H,1H3
InChIKeyOCALFIGUUFRZBB-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.32
Rot. Bonds3

About 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one

3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one (PubChem CID 134912777) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one
PubChem CID134912777
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)cc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16ClNO2/c1-26-19-12-10-18(11-13-19)24-21(15-6-8-17(23)9-7-15)14-16-4-2-3-5-20(16)22(24)25/h2-14H,1H3
InChIKeyOCALFIGUUFRZBB-UHFFFAOYSA-N
XLogP5.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-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 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one (CID 134912777) is 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one is COc1ccc(-n2c(-c3ccc(Cl)cc3)cc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one?
The InChIKey is OCALFIGUUFRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-26-19-12-10-18(11-13-19)24-21(15-6-8-17(23)9-7-15)14-16-4-2-3-5-20(16)22(24)25/h2-14H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one?
3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one has a molecular weight of 361.83 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 134912777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).