[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C20H18N2O5 — CID 2619178

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H18N2O5/c1-12-7-8-13(2)16(9-12)17(23)11-27-18(24)10-22-20(26)15-6-4-3-5-14(15)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyCMMWJBZSHBWAHW-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.73
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2619178) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2619178
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C20H18N2O5/c1-12-7-8-13(2)16(9-12)17(23)11-27-18(24)10-22-20(26)15-6-4-3-5-14(15)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyCMMWJBZSHBWAHW-UHFFFAOYSA-N
XLogP1.73
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415389
(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
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685984
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 24979552
[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
[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
[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2603960
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225939

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2619178) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is Cc1ccc(C)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is CMMWJBZSHBWAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-7-8-13(2)16(9-12)17(23)11-27-18(24)10-22-20(26)15-6-4-3-5-14(15)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 366.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2619178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).