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

C18H13F3N2O3 — CID 2401235

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-23-16(24)14-8-3-2-7-13(14)15(22-23)17(25)26-10-11-5-4-6-12(9-11)18(19,20)21/h2-9H,10H2,1H3
InChIKeyBKCGFYBUAVDTJC-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.31
Rot. Bonds3

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

[3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2401235) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2401235
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O
InChIInChI=1S/C18H13F3N2O3/c1-23-16(24)14-8-3-2-7-13(14)15(22-23)17(25)26-10-11-5-4-6-12(9-11)18(19,20)21/h2-9H,10H2,1H3
InChIKeyBKCGFYBUAVDTJC-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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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2401235) is [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)c2ccccc2c1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BKCGFYBUAVDTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-23-16(24)14-8-3-2-7-13(14)15(22-23)17(25)26-10-11-5-4-6-12(9-11)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[3-(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 [3-(trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2401235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).