methyl 4-(4-methoxyphthalazin-1-yl)benzoate

C17H14N2O3 — CID 23993030

IUPACmethyl 4-(4-methoxyphthalazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(OC)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-21-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(10-8-11)17(20)22-2/h3-10H,1-2H3
InChIKeyLOXSJHOVANHWSR-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.09
Rot. Bonds3

About methyl 4-(4-methoxyphthalazin-1-yl)benzoate

methyl 4-(4-methoxyphthalazin-1-yl)benzoate (PubChem CID 23993030) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-(4-methoxyphthalazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphthalazin-1-yl)benzoate
PubChem CID23993030
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(4-methoxyphthalazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnc(OC)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-21-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(10-8-11)17(20)22-2/h3-10H,1-2H3
InChIKeyLOXSJHOVANHWSR-UHFFFAOYSA-N
XLogP3.09
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
5-(4-methoxyphthalazin-1-yl)-N,2-dimethylbenzenesulfonamide
CID 3149668
N-[3-[4-(4-methoxyphenyl)phthalazin-1-yl]oxyphenyl]acetamide
CID 2885533
methyl 4-(2H-triazolo[4,5-c]quinolin-4-yl)benzoate
CID 152544816
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate
CID 164670322
N-ethyl-5-(4-methoxyphthalazin-1-yl)-2-methylbenzenesulfonamide
CID 3149669

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphthalazin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-methoxyphthalazin-1-yl)benzoate (CID 23993030) is methyl 4-(4-methoxyphthalazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-methoxyphthalazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-methoxyphthalazin-1-yl)benzoate is COC(=O)c1ccc(-c2nnc(OC)c3ccccc23)cc1.
What is the InChIKey of methyl 4-(4-methoxyphthalazin-1-yl)benzoate?
The InChIKey is LOXSJHOVANHWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-16-14-6-4-3-5-13(14)15(18-19-16)11-7-9-12(10-8-11)17(20)22-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(4-methoxyphthalazin-1-yl)benzoate?
methyl 4-(4-methoxyphthalazin-1-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphthalazin-1-yl)benzoate is sourced from PubChem (CID 23993030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).