[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H18N2O4 — CID 2643682

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H18N2O4/c1-12-8-9-13(2)16(10-12)17(23)11-26-20(25)18-14-6-4-5-7-15(14)19(24)22(3)21-18/h4-10H,11H2,1-3H3
InChIKeyUHGFSVBIMBEPEB-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.59
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2643682) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2643682
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H18N2O4/c1-12-8-9-13(2)16(10-12)17(23)11-26-20(25)18-14-6-4-5-7-15(14)19(24)22(3)21-18/h4-10H,11H2,1-3H3
InChIKeyUHGFSVBIMBEPEB-UHFFFAOYSA-N
XLogP2.59
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699053
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
[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-Oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2399215
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
[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
4-Oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
CID 4965954

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2643682) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UHGFSVBIMBEPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-8-9-13(2)16(10-12)17(23)11-26-20(25)18-14-6-4-5-7-15(14)19(24)22(3)21-18/h4-10H,11H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2643682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).