1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one

C23H18ClNO3 — CID 134912871

IUPAC1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one
SMILESCOc1cc2cc(=O)n(-c3ccccc3)c(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C23H18ClNO3/c1-27-20-12-16-13-22(26)25(18-6-4-3-5-7-18)23(19(16)14-21(20)28-2)15-8-10-17(24)11-9-15/h3-14H,1-2H3
InChIKeyOMHXEEVGQKGARA-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.33
Rot. Bonds4

About 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one

1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one (PubChem CID 134912871) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one
PubChem CID134912871
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one
SMILESCOc1cc2cc(=O)n(-c3ccccc3)c(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C23H18ClNO3/c1-27-20-12-16-13-22(26)25(18-6-4-3-5-7-18)23(19(16)14-21(20)28-2)15-8-10-17(24)11-9-15/h3-14H,1-2H3
InChIKeyOMHXEEVGQKGARA-UHFFFAOYSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one (CID 134912871) is 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one is COc1cc2cc(=O)n(-c3ccccc3)c(-c3ccc(Cl)cc3)c2cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one?
The InChIKey is OMHXEEVGQKGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-27-20-12-16-13-22(26)25(18-6-4-3-5-7-18)23(19(16)14-21(20)28-2)15-8-10-17(24)11-9-15/h3-14H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one has a molecular weight of 391.85 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one is sourced from PubChem (CID 134912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).