[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate

C19H18N2O3 — CID 752669

IUPAC[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H18N2O3/c1-12-8-9-14(10-15(12)11-24-13(2)22)18-16-6-4-5-7-17(16)19(23)21(3)20-18/h4-10H,11H2,1-3H3
InChIKeyGZFYBBJJVRGRFR-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.97
Rot. Bonds3

About [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate

[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate (PubChem CID 752669) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
PubChem CID752669
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIInChI=1S/C19H18N2O3/c1-12-8-9-14(10-15(12)11-24-13(2)22)18-16-6-4-5-7-17(16)19(23)21(3)20-18/h4-10H,11H2,1-3H3
InChIKeyGZFYBBJJVRGRFR-UHFFFAOYSA-N
XLogP2.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate?
The IUPAC name of [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate (CID 752669) is [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate?
The canonical SMILES for [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate is CC(=O)OCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C.
What is the InChIKey of [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate?
The InChIKey is GZFYBBJJVRGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-8-9-14(10-15(12)11-24-13(2)22)18-16-6-4-5-7-17(16)19(23)21(3)20-18/h4-10H,11H2,1-3H3.
What are the key properties of [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate?
[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate has a molecular weight of 322.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate is sourced from PubChem (CID 752669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).