[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H20N2O4 — CID 24687501

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-3-14-8-10-15(11-9-14)20(25)13(2)27-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26)
InChIKeyLILUKINBZDSQRL-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.84
Rot. Bonds6

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 24687501) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID24687501
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O4/c1-3-14-8-10-15(11-9-14)20(25)13(2)27-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26)
InChIKeyLILUKINBZDSQRL-UHFFFAOYSA-N
XLogP2.84
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 24687501) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CCc1ccc(C(=O)C(C)OC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is LILUKINBZDSQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-14-8-10-15(11-9-14)20(25)13(2)27-19(24)12-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-11,13H,3,12H2,1-2H3,(H,23,26).
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 364.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 24687501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).