tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate

C21H22N2O3 — CID 134914683

IUPACtert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-19(24)13-18-16-11-7-8-12-17(16)20(25)23(22-18)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyOUKFEBWYTILHTI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate

tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate (PubChem CID 134914683) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
PubChem CID134914683
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O3/c1-21(2,3)26-19(24)13-18-16-11-7-8-12-17(16)20(25)23(22-18)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyOUKFEBWYTILHTI-UHFFFAOYSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate (CID 134914683) is tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is CC(C)(C)OC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is OUKFEBWYTILHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)26-19(24)13-18-16-11-7-8-12-17(16)20(25)23(22-18)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 350.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 134914683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).