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

C21H20N2O6 — CID 24819829

IUPAC[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-3-28-15-10-8-14(9-11-15)19(25)13(2)29-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26)
InChIKeyFBNUETKZYLKVSJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.90
Rot. Bonds7

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

[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24819829) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24819829
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCOc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-3-28-15-10-8-14(9-11-15)19(25)13(2)29-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26)
InChIKeyFBNUETKZYLKVSJ-UHFFFAOYSA-N
XLogP1.90
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-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

Related Compounds

N-(4-methoxyphenethyl)-1-oxoisochroman-3-carboxamide
CID 16194961
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685954
(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
N-(4-methoxybenzyl)-3-methyl-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 2992348
(2-Oxocyclohexyl) 2-[(4-phenoxybenzoyl)amino]acetate
CID 4235517
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855163
Methyl 2-[[2-[2-[[4-(4-ethylphenoxy)benzoyl]amino]ethoxy]acetyl]amino]acetate
CID 11304542
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 40482040
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2357312
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-methylphenoxy)acetyl]acetohydrazide
CID 4851120
1-(4-methoxyphenyl)-1-oxopropan-2-yl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate
CID 4914658
4-(3,4-Dihydro-1H-isoquinolin-2-ylcarbamoyloxy)-benzoic acid methyl ester
CID 10268239

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24819829) is [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CCOc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is FBNUETKZYLKVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-28-15-10-8-14(9-11-15)19(25)13(2)29-18(24)12-23-21(27)17-7-5-4-6-16(17)20(26)22-23/h4-11,13H,3,12H2,1-2H3,(H,22,26).
What are the key properties of [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 396.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24819829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).