3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one

C23H17NO2 — CID 11013214

IUPAC3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one
SMILESCc1ccc(C2=NC(C(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H17NO2/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)23(26)21(24-20)22(25)17-7-3-2-4-8-17/h2-14,21H,1H3
InChIKeyHVXSDSXKIRSJOC-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.28
Rot. Bonds3

About 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one

3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one (PubChem CID 11013214) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one
PubChem CID11013214
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one
SMILESCc1ccc(C2=NC(C(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C23H17NO2/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)23(26)21(24-20)22(25)17-7-3-2-4-8-17/h2-14,21H,1H3
InChIKeyHVXSDSXKIRSJOC-UHFFFAOYSA-N
XLogP4.28
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one?
The IUPAC name of 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one (CID 11013214) is 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one.
What is the SMILES notation for 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one?
The canonical SMILES for 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one is Cc1ccc(C2=NC(C(=O)c3ccccc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one?
The InChIKey is HVXSDSXKIRSJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)23(26)21(24-20)22(25)17-7-3-2-4-8-17/h2-14,21H,1H3.
What are the key properties of 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one?
3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one has a molecular weight of 339.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-(4-methylphenyl)-3H-isoquinolin-4-one is sourced from PubChem (CID 11013214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).