methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59775
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C13H12O5/c1-16-9-3-4-10-8(5-12(14)17-2)6-13(15)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3
• InChIKey: IEMSTXMWFNGNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: methyl 2-(7-methoxy-2-oxochromen-4-yl)acetate
• Synonyms: Methyl (7-methoxy-2-oxo-2H-chromen-4-yl)acetate

Database IDs

• MDL Number: MFCD06001767
• PubChem SID: 162064538
• PubChem CID: 1383603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1953039
• LogD (pH = 7.4): 1.1953039
• Log P: 1.1953039
• Molar Refractivity: 63.3293 cm^3
• Polarizability: 24.553112 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false