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

C20H18N2O5 — CID 24685957

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-7-9-14(10-8-12)18(24)13(2)27-17(23)11-22-20(26)16-6-4-3-5-15(16)19(25)21-22/h3-10,13H,11H2,1-2H3,(H,21,25)
InChIKeyJGCHABGRPVVSIH-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.81
Rot. Bonds5

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24685957) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24685957
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-7-9-14(10-8-12)18(24)13(2)27-17(23)11-22-20(26)16-6-4-3-5-15(16)19(25)21-22/h3-10,13H,11H2,1-2H3,(H,21,25)
InChIKeyJGCHABGRPVVSIH-UHFFFAOYSA-N
XLogP1.81
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55419563
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225978
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24687824
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951318
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 9182098
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30594377
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619238

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24685957) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is JGCHABGRPVVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-7-9-14(10-8-12)18(24)13(2)27-17(23)11-22-20(26)16-6-4-3-5-15(16)19(25)21-22/h3-10,13H,11H2,1-2H3,(H,21,25).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 366.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24685957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).