methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate

C17H14N2O3 — CID 943623

IUPACmethyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-19-16(20)14-6-4-3-5-13(14)15(18-19)11-7-9-12(10-8-11)17(21)22-2/h3-10H,1-2H3
InChIKeyDZNYUZNSYAVHHA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate

methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate (PubChem CID 943623) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate
PubChem CID943623
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-19-16(20)14-6-4-3-5-13(14)15(18-19)11-7-9-12(10-8-11)17(21)22-2/h3-10H,1-2H3
InChIKeyDZNYUZNSYAVHHA-UHFFFAOYSA-N
XLogP2.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate?
The IUPAC name of methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate (CID 943623) is methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate is COC(=O)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate?
The InChIKey is DZNYUZNSYAVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-19-16(20)14-6-4-3-5-13(14)15(18-19)11-7-9-12(10-8-11)17(21)22-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate?
methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-4-oxophthalazin-1-yl)benzoate is sourced from PubChem (CID 943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).