4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one

C17H16N2O2 — CID 624420

IUPAC4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one
SMILESCc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O
InChIInChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3
InChIKeyJEUAWUYFBSCYKG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.92
Rot. Bonds1

About 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one

4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one (PubChem CID 624420) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one
PubChem CID624420
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one
SMILESCc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O
InChIInChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3
InChIKeyJEUAWUYFBSCYKG-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one?
The IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one (CID 624420) is 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one is Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one?
The InChIKey is JEUAWUYFBSCYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-8-12(9-11(2)16(10)20)15-13-6-4-5-7-14(13)17(21)19(3)18-15/h4-9,20H,1-3H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one?
4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1-one is sourced from PubChem (CID 624420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).