ethyl 7-methoxy-2-oxochromene-3-carboxylate

C13H12O5 — CID 914298

IUPACethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3
InChIKeyFWFVXBZXJKTVGL-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.98
Rot. Bonds3

About ethyl 7-methoxy-2-oxochromene-3-carboxylate

ethyl 7-methoxy-2-oxochromene-3-carboxylate (PubChem CID 914298) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 7-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-2-oxochromene-3-carboxylate
PubChem CID914298
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Nameethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIInChI=1S/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3
InChIKeyFWFVXBZXJKTVGL-UHFFFAOYSA-N
XLogP1.98
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-methoxy-2-oxochromene-3-carboxylate 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 ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-2-oxochromene-3-carboxylate (CID 914298) is ethyl 7-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC)cc2oc1=O.
What is the InChIKey of ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is FWFVXBZXJKTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 7-methoxy-2-oxochromene-3-carboxylate?
ethyl 7-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 914298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).