phenacyl 3-methyl-4-oxophthalazine-1-carboxylate

C18H14N2O4 — CID 2699056

IUPACphenacyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(22)14-10-6-5-9-13(14)16(19-20)18(23)24-11-15(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyORCOSMKTHFHBGF-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.97
Rot. Bonds4

About phenacyl 3-methyl-4-oxophthalazine-1-carboxylate

phenacyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2699056) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is phenacyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namephenacyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2699056
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namephenacyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(22)14-10-6-5-9-13(14)16(19-20)18(23)24-11-15(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyORCOSMKTHFHBGF-UHFFFAOYSA-N
XLogP1.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2699053
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3933621
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251556
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
Ethyl 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 655517
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
Ethyl 2-[4-oxo-3-benzyl-3-hydrophthalazinyl]acetate
CID 872300

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of phenacyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 2699056) is phenacyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for phenacyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for phenacyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of phenacyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ORCOSMKTHFHBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-20-17(22)14-10-6-5-9-13(14)16(19-20)18(23)24-11-15(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of phenacyl 3-methyl-4-oxophthalazine-1-carboxylate?
phenacyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2699056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).