3-(4-methoxyphenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 195966
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2C)OC(=O)C
• InChI: InChI=1S/C20H18O6/c1-11-17(25-13(3)21)10-9-16-18(22)20(12(2)24-19(11)16)26-15-7-5-14(23-4)6-8-15/h5-10H,1-4H3
• InChIKey: ZEESHNKWTKVNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-2,8-dimethyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164251876
• PubChem CID: 1293232

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3915925
• LogD (pH = 7.4): 3.3915925
• Log P: 3.3915925
• Molar Refractivity: 95.9713 cm^3
• Polarizability: 36.44918 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds