methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate

C18H16N2O4 — CID 943455

IUPACmethyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O4/c1-20-18(22)15-6-4-3-5-14(15)17(19-20)12-7-9-13(10-8-12)24-11-16(21)23-2/h3-10H,11H2,1-2H3
InChIKeySKKPPXZXMHDBHA-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.15
Rot. Bonds4

About methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate

methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate (PubChem CID 943455) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate
PubChem CID943455
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O4/c1-20-18(22)15-6-4-3-5-14(15)17(19-20)12-7-9-13(10-8-12)24-11-16(21)23-2/h3-10H,11H2,1-2H3
InChIKeySKKPPXZXMHDBHA-UHFFFAOYSA-N
XLogP2.15
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate (CID 943455) is methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate is COC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate?
The InChIKey is SKKPPXZXMHDBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-20-18(22)15-6-4-3-5-14(15)17(19-20)12-7-9-13(10-8-12)24-11-16(21)23-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate?
methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate has a molecular weight of 324.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetate is sourced from PubChem (CID 943455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).