2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid

C13H12O5 — CID 88514719

IUPAC2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc2ccc(=O)oc2cc1OCC(=O)O
InChIInChI=1S/C13H12O5/c1-2-8-5-9-3-4-13(16)18-11(9)6-10(8)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyQZHDVSQCHQONOC-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.82
Rot. Bonds4

About 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid

2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 88514719) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID88514719
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc2ccc(=O)oc2cc1OCC(=O)O
InChIInChI=1S/C13H12O5/c1-2-8-5-9-3-4-13(16)18-11(9)6-10(8)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyQZHDVSQCHQONOC-UHFFFAOYSA-N
XLogP1.82
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid (CID 88514719) is 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid is CCc1cc2ccc(=O)oc2cc1OCC(=O)O.
What is the InChIKey of 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is QZHDVSQCHQONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-2-8-5-9-3-4-13(16)18-11(9)6-10(8)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid?
2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 248.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 88514719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).