[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

C18H13F3N2O3 — CID 2486679

IUPAC[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccccc2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-23-16(24)13-8-4-3-7-12(13)15(22-23)17(25)26-10-11-6-2-5-9-14(11)18(19,20)21/h2-9H,10H2,1H3
InChIKeyGABHQNCTGPYZCZ-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.31
Rot. Bonds3

About [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2486679) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2486679
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccccc2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-23-16(24)13-8-4-3-7-12(13)15(22-23)17(25)26-10-11-6-2-5-9-14(11)18(19,20)21/h2-9H,10H2,1H3
InChIKeyGABHQNCTGPYZCZ-UHFFFAOYSA-N
XLogP3.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
[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
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
(4-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2452936
(2-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2478087
Phenacyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699056
Methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate
CID 2119877
Phenacyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2419351

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2486679) is [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2ccccc2C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is GABHQNCTGPYZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-23-16(24)13-8-4-3-7-12(13)15(22-23)17(25)26-10-11-6-2-5-9-14(11)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2486679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).