3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid

C15H16N2O5 — CID 16610971

IUPAC3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
SMILESCCCCOC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C15H16N2O5/c1-2-3-8-22-12(18)9-17-14(19)11-7-5-4-6-10(11)13(16-17)15(20)21/h4-7H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyDLHQZHMRSJCFRU-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.44
Rot. Bonds6

About 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid

3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 16610971) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
PubChem CID16610971
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
SMILESCCCCOC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C15H16N2O5/c1-2-3-8-22-12(18)9-17-14(19)11-7-5-4-6-10(11)13(16-17)15(20)21/h4-7H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyDLHQZHMRSJCFRU-UHFFFAOYSA-N
XLogP1.44
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid (CID 16610971) is 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid is CCCCOC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is DLHQZHMRSJCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-3-8-22-12(18)9-17-14(19)11-7-5-4-6-10(11)13(16-17)15(20)21/h4-7H,2-3,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid?
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16610971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).