[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C19H16N2O4 — CID 3160169

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O4/c1-11-7-9-13(10-8-11)17(22)12(2)25-19(24)16-14-5-3-4-6-15(14)18(23)21-20-16/h3-10,12H,1-2H3,(H,21,23)
InChIKeyUKMUGHCRKTYYPG-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.66
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 3160169) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID3160169
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O4/c1-11-7-9-13(10-8-11)17(22)12(2)25-19(24)16-14-5-3-4-6-15(14)18(23)21-20-16/h3-10,12H,1-2H3,(H,21,23)
InChIKeyUKMUGHCRKTYYPG-UHFFFAOYSA-N
XLogP2.66
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-oxo-3,4-dihydrophthalazine-1-carboxylate
CID 757032
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251556
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
[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] 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
Phenacyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699056
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 24685987
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-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 3160169) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is UKMUGHCRKTYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-7-9-13(10-8-11)17(22)12(2)25-19(24)16-14-5-3-4-6-15(14)18(23)21-20-16/h3-10,12H,1-2H3,(H,21,23).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 3160169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).