2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one

C22H17NO2 — CID 171782193

IUPAC2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
SMILESO=c1c2ccc(-c3ccc(O)cc3)cc2ccn1Cc1ccccc1
InChIInChI=1S/C22H17NO2/c24-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-23(22(21)25)15-16-4-2-1-3-5-16/h1-14,24H,15H2
InChIKeyKEQTYYWWLSISBH-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.42
Rot. Bonds3

About 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one

2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one (PubChem CID 171782193) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
PubChem CID171782193
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
SMILESO=c1c2ccc(-c3ccc(O)cc3)cc2ccn1Cc1ccccc1
InChIInChI=1S/C22H17NO2/c24-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-23(22(21)25)15-16-4-2-1-3-5-16/h1-14,24H,15H2
InChIKeyKEQTYYWWLSISBH-UHFFFAOYSA-N
XLogP4.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one?
The IUPAC name of 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one (CID 171782193) is 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one is O=c1c2ccc(-c3ccc(O)cc3)cc2ccn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one?
The InChIKey is KEQTYYWWLSISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c24-20-9-6-17(7-10-20)18-8-11-21-19(14-18)12-13-23(22(21)25)15-16-4-2-1-3-5-16/h1-14,24H,15H2.
What are the key properties of 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one?
2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one has a molecular weight of 327.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 171782193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).