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

C17H22N2O4 — CID 660956

IUPAChexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H22N2O4/c1-2-3-4-7-12-23-15(20)10-11-19-17(22)14-9-6-5-8-13(14)16(21)18-19/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,18,21)
InChIKeyWEJGELKFGRHMBP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.20
Rot. Bonds8

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

hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (PubChem CID 660956) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.

Molecular Properties

Compound Namehexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
PubChem CID660956
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namehexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
SMILESCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H22N2O4/c1-2-3-4-7-12-23-15(20)10-11-19-17(22)14-9-6-5-8-13(14)16(21)18-19/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,18,21)
InChIKeyWEJGELKFGRHMBP-UHFFFAOYSA-N
XLogP2.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoic acid
CID 931527
2-Methyl-1,2,3,4-tetrahydrophthalazine-1,4-dione
CID 314939
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2083275
(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
octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylphthalazine-1,4-dione
CID 164618200
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 651260
butyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 652550

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The IUPAC name of hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate (CID 660956) is hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate.
What is the SMILES notation for hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The canonical SMILES for hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is CCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
The InChIKey is WEJGELKFGRHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-4-7-12-23-15(20)10-11-19-17(22)14-9-6-5-8-13(14)16(21)18-19/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,18,21).
What are the key properties of hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate?
hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate has a molecular weight of 318.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate is sourced from PubChem (CID 660956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).