phenacyl 4-oxo-3-propylphthalazine-1-carboxylate

C20H18N2O4 — CID 2419351

IUPACphenacyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H18N2O4/c1-2-12-22-19(24)16-11-7-6-10-15(16)18(21-22)20(25)26-13-17(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyDDACHWHTSGWPJM-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.85
Rot. Bonds6

About phenacyl 4-oxo-3-propylphthalazine-1-carboxylate

phenacyl 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2419351) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is phenacyl 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Namephenacyl 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2419351
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namephenacyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H18N2O4/c1-2-12-22-19(24)16-11-7-6-10-15(16)18(21-22)20(25)26-13-17(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyDDACHWHTSGWPJM-UHFFFAOYSA-N
XLogP2.85
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.85
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
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
Ethyl 2-[4-oxo-3-benzyl-3-hydrophthalazinyl]acetate
CID 872300
[2-(4-Fluorophenyl)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2106991
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of phenacyl 4-oxo-3-propylphthalazine-1-carboxylate (CID 2419351) is phenacyl 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for phenacyl 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for phenacyl 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of phenacyl 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is DDACHWHTSGWPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-12-22-19(24)16-11-7-6-10-15(16)18(21-22)20(25)26-13-17(23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of phenacyl 4-oxo-3-propylphthalazine-1-carboxylate?
phenacyl 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).