4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid

C14H16N2O4 — CID 106453859

IUPAC4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
SMILESCCCOCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-2-8-20-9-7-16-13(17)11-6-4-3-5-10(11)12(15-16)14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeySDHJTROXMOULDY-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.52
Rot. Bonds6

About 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid

4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid (PubChem CID 106453859) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
PubChem CID106453859
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
SMILESCCCOCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C14H16N2O4/c1-2-8-20-9-7-16-13(17)11-6-4-3-5-10(11)12(15-16)14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeySDHJTROXMOULDY-UHFFFAOYSA-N
XLogP1.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
6-(2-propoxyethyl)benzo[d][2]benzazepine-5,7-dione
CID 58822025
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid (CID 106453859) is 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid is CCCOCCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid?
The InChIKey is SDHJTROXMOULDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-8-20-9-7-16-13(17)11-6-4-3-5-10(11)12(15-16)14(18)19/h3-6H,2,7-9H2,1H3,(H,18,19).
What are the key properties of 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid?
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid is sourced from PubChem (CID 106453859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).