(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

C19H16N2O5 — CID 2462418

IUPAC(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)19(24)26-11-12-7-9-13(10-8-12)18(23)25-2/h3-10H,11H2,1-2H3
InChIKeyHPFMCEUHUVSLJC-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.08
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate

(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2462418) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2462418
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)19(24)26-11-12-7-9-13(10-8-12)18(23)25-2/h3-10H,11H2,1-2H3
InChIKeyHPFMCEUHUVSLJC-UHFFFAOYSA-N
XLogP2.08
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2462418) is (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is COC(=O)c1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HPFMCEUHUVSLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-21-17(22)15-6-4-3-5-14(15)16(20-21)19(24)26-11-12-7-9-13(10-8-12)18(23)25-2/h3-10H,11H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
(4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2462418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).