phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C18H14N2O4 — CID 7251556

IUPACphenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1
InChIInChI=1S/C18H14N2O4/c21-16(12-6-2-1-3-7-12)11-24-17(22)10-15-13-8-4-5-9-14(13)18(23)20-19-15/h1-9H,10-11H2,(H,20,23)
InChIKeyTXVCPHBACWQZMK-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.89
Rot. Bonds5

About phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251556) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Namephenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251556
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namephenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1
InChIInChI=1S/C18H14N2O4/c21-16(12-6-2-1-3-7-12)11-24-17(22)10-15-13-8-4-5-9-14(13)18(23)20-19-15/h1-9H,10-11H2,(H,20,23)
InChIKeyTXVCPHBACWQZMK-UHFFFAOYSA-N
XLogP1.89
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251556) is phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is TXVCPHBACWQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-16(12-6-2-1-3-7-12)11-24-17(22)10-15-13-8-4-5-9-14(13)18(23)20-19-15/h1-9H,10-11H2,(H,20,23).
What are the key properties of phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 322.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).