[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H20N2O4 — CID 24685988

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-8-9-15(10-13(12)2)20(25)14(3)27-19(24)11-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-10,14H,11H2,1-3H3,(H,23,26)
InChIKeyPLWCDKXAYPLQSE-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.90
Rot. Bonds5

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 24685988) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID24685988
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-8-9-15(10-13(12)2)20(25)14(3)27-19(24)11-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-10,14H,11H2,1-3H3,(H,23,26)
InChIKeyPLWCDKXAYPLQSE-UHFFFAOYSA-N
XLogP2.90
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 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 [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 24685988) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is PLWCDKXAYPLQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-8-9-15(10-13(12)2)20(25)14(3)27-19(24)11-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-10,14H,11H2,1-3H3,(H,23,26).
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 364.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 24685988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).