methyl 7-methoxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 120232
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)C(=O)OC
• InChI: InChI=1S/C12H10O5/c1-15-7-3-4-8-9(13)6-11(12(14)16-2)17-10(8)5-7/h3-6H,1-2H3
• InChIKey: CWTIPLWFXBVCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-4-oxochromene-2-carboxylate
• Synonyms: methyl 7-methoxy-4-oxo-4H-chromene-2-carboxylate

Database IDs

• PubChem SID: 162214585
• PubChem CID: 739444

CALCULATED PROPERTIES

• Acid pKa: 12.204668
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5186632
• LogD (pH = 7.4): 1.5186627
• Log P: 1.5186632
• Molar Refractivity: 59.8257 cm^3
• Polarizability: 22.639921 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds