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

C21H20N2O5 — CID 24685984

IUPAC[1-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C21H20N2O5/c1-12-8-9-15(10-13(12)2)19(25)14(3)28-18(24)11-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-10,14H,11H2,1-3H3,(H,22,26)
InChIKeySNKUIQRIZVSVQL-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.12
Rot. Bonds5

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

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24685984) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24685984
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[1-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C21H20N2O5/c1-12-8-9-15(10-13(12)2)19(25)14(3)28-18(24)11-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-10,14H,11H2,1-3H3,(H,22,26)
InChIKeySNKUIQRIZVSVQL-UHFFFAOYSA-N
XLogP2.12
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415389
(2-Oxocyclohexyl) 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 3315955
(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 24979552
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)acetate
CID 24980443
[2-(2-chlorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24981949
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24981933
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 651260
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18208836
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2078704

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24685984) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-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)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is SNKUIQRIZVSVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12-8-9-15(10-13(12)2)19(25)14(3)28-18(24)11-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-10,14H,11H2,1-3H3,(H,22,26).
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).