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

C19H15F3N2O3 — CID 2400030

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C19H15F3N2O3/c1-2-24-17(25)15-9-4-3-8-14(15)16(23-24)18(26)27-11-12-6-5-7-13(10-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyPSYKOJQPRCLAQU-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.79
Rot. Bonds4

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

[3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2400030) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2400030
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C19H15F3N2O3/c1-2-24-17(25)15-9-4-3-8-14(15)16(23-24)18(26)27-11-12-6-5-7-13(10-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyPSYKOJQPRCLAQU-UHFFFAOYSA-N
XLogP3.79
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
(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
Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
CID 72195505
[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
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
methyl 4-{[3-(3,4-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 16014928
(4-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2452936
(2-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2478087
Phenacyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2419351

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2400030) is [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is PSYKOJQPRCLAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-2-24-17(25)15-9-4-3-8-14(15)16(23-24)18(26)27-11-12-6-5-7-13(10-12)19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 376.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).