[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C23H24N2O4 — CID 5027890

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C23H24N2O4/c1-13(2)25-22(27)18-9-7-6-8-17(18)21(24-25)23(28)29-12-20(26)19-11-15(4)14(3)10-16(19)5/h6-11,13H,12H2,1-5H3
InChIKeyUUIXKDYUMYKKIC-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.94
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 5027890) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID5027890
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C23H24N2O4/c1-13(2)25-22(27)18-9-7-6-8-17(18)21(24-25)23(28)29-12-20(26)19-11-15(4)14(3)10-16(19)5/h6-11,13H,12H2,1-5H3
InChIKeyUUIXKDYUMYKKIC-UHFFFAOYSA-N
XLogP3.94
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3918008
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325505
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46811016
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55373313
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51146939
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 5027890) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is UUIXKDYUMYKKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-13(2)25-22(27)18-9-7-6-8-17(18)21(24-25)23(28)29-12-20(26)19-11-15(4)14(3)10-16(19)5/h6-11,13H,12H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 5027890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).