[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C22H22N2O4 — CID 24685987

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C22H22N2O4/c1-12-9-14(3)18(10-13(12)2)21(26)15(4)28-20(25)11-19-16-7-5-6-8-17(16)22(27)24-23-19/h5-10,15H,11H2,1-4H3,(H,24,27)
InChIKeyPWLMFGXXBMDWQH-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.21
Rot. Bonds5

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 24685987) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID24685987
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C22H22N2O4/c1-12-9-14(3)18(10-13(12)2)21(26)15(4)28-20(25)11-19-16-7-5-6-8-17(16)22(27)24-23-19/h5-10,15H,11H2,1-4H3,(H,24,27)
InChIKeyPWLMFGXXBMDWQH-UHFFFAOYSA-N
XLogP3.21
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.21
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-methylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519927
[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-(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-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 24685987) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1cc(C)c(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is PWLMFGXXBMDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-12-9-14(3)18(10-13(12)2)21(26)15(4)28-20(25)11-19-16-7-5-6-8-17(16)22(27)24-23-19/h5-10,15H,11H2,1-4H3,(H,24,27).
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 378.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 24685987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).