methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate

• ChemBase ID: 59685
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(cc(=O)o1)CC(=O)OC)ccc(c2C)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C14H14O5/c1-8-11(17-2)5-4-10-9(6-12(15)18-3)7-13(16)19-14(8)10/h4-5,7H,6H2,1-3H3
• InChIKey: PJELXXMKNMVWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetate
• IUPAC Traditional name: methyl 2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetate
• Synonyms: Methyl (7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetate

Database IDs

• MDL Number: MFCD06763091
• PubChem SID: 162064448
• PubChem CID: 1383605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7087253
• LogD (pH = 7.4): 1.7087253
• Log P: 1.7087253
• Molar Refractivity: 68.3705 cm^3
• Polarizability: 26.312092 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