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

C20H18N2O4 — CID 16519927

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H18N2O4/c1-12-7-9-14(10-8-12)19(24)13(2)26-18(23)11-17-15-5-3-4-6-16(15)20(25)22-21-17/h3-10,13H,11H2,1-2H3,(H,22,25)
InChIKeyZESMGDYZGCISLU-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.59
Rot. Bonds5

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 16519927) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID16519927
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H18N2O4/c1-12-7-9-14(10-8-12)19(24)13(2)26-18(23)11-17-15-5-3-4-6-16(15)20(25)22-21-17/h3-10,13H,11H2,1-2H3,(H,22,25)
InChIKeyZESMGDYZGCISLU-UHFFFAOYSA-N
XLogP2.59
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251556
Ethyl 2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoate
CID 2836660
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
[2-(4-Ethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387379
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2643682
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704448
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 3160169
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 24687501
Ethyl 4-(3,4-dihydro-4-oxo-1-phthalazinyl)benzoate
CID 762086
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 24685987
1-(3,4-Dimethylphenyl)-1-oxopropan-2-yl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 24685988

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 16519927) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-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)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is ZESMGDYZGCISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-7-9-14(10-8-12)19(24)13(2)26-18(23)11-17-15-5-3-4-6-16(15)20(25)22-21-17/h3-10,13H,11H2,1-2H3,(H,22,25).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 350.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 16519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).