cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

C17H20N2O4 — CID 651260

IUPACcyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIInChI=1S/C17H20N2O4/c20-15(23-12-6-2-1-3-7-12)10-11-19-17(22)14-9-5-4-8-13(14)16(21)18-19/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21)
InChIKeyKXVAOSVMOONRFR-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.96
Rot. Bonds4

About cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate

cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 651260) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Namecyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID651260
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namecyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIInChI=1S/C17H20N2O4/c20-15(23-12-6-2-1-3-7-12)10-11-19-17(22)14-9-5-4-8-13(14)16(21)18-19/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21)
InChIKeyKXVAOSVMOONRFR-UHFFFAOYSA-N
XLogP1.96
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoic acid
CID 931527
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415389
(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
2-Benzyl-2,3-dihydrophthalazine-1,4-dione
CID 582530
3-(1,4-Dioxo-3,4-dihydro-1H-phthalazin-2-yl)-propionic acid isobutyl ester
CID 647169
3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione
CID 651118
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione
CID 1584
hexyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 660956
octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685984
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24981933

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 651260) is cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is KXVAOSVMOONRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(23-12-6-2-1-3-7-12)10-11-19-17(22)14-9-5-4-8-13(14)16(21)18-19/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,21).
What are the key properties of cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 651260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).