2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C14H16N2O5 — CID 24518425

IUPAC2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCOCCOC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H16N2O5/c1-2-20-7-8-21-12(17)9-16-14(19)11-6-4-3-5-10(11)13(18)15-16/h3-6H,2,7-9H2,1H3,(H,15,18)
InChIKeyFEGSLACRLLSZSU-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.27
Rot. Bonds6

About 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24518425) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24518425
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCCOCCOC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H16N2O5/c1-2-20-7-8-21-12(17)9-16-14(19)11-6-4-3-5-10(11)13(18)15-16/h3-6H,2,7-9H2,1H3,(H,15,18)
InChIKeyFEGSLACRLLSZSU-UHFFFAOYSA-N
XLogP0.27
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619253
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-methylacetamide
CID 134023520
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 30475095
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 27682645
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619238
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833526

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24518425) is 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CCOCCOC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is FEGSLACRLLSZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-20-7-8-21-12(17)9-16-14(19)11-6-4-3-5-10(11)13(18)15-16/h3-6H,2,7-9H2,1H3,(H,15,18).
What are the key properties of 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 292.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24518425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).