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

C18H16N2O3 — CID 2429100

IUPAC(4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-12-7-9-13(10-8-12)11-23-18(22)16-14-5-3-4-6-15(14)17(21)20(2)19-16/h3-10H,11H2,1-2H3
InChIKeyFXKRQYKONNVOFD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.60
Rot. Bonds3

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

(4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2429100) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2429100
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-12-7-9-13(10-8-12)11-23-18(22)16-14-5-3-4-6-15(14)17(21)20(2)19-16/h3-10H,11H2,1-2H3
InChIKeyFXKRQYKONNVOFD-UHFFFAOYSA-N
XLogP2.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2429100) is (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is FXKRQYKONNVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-9-13(10-8-12)11-23-18(22)16-14-5-3-4-6-15(14)17(21)20(2)19-16/h3-10H,11H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate?
(4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2429100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).