7-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 195196
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C21H20O5/c1-12-13(2)21(23)26-20-14(3)19(9-8-17(12)20)25-11-18(22)15-6-5-7-16(10-15)24-4/h5-10H,11H2,1-4H3
• InChIKey: UXJCXRDHAVHDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164251106
• PubChem CID: 1798873

CALCULATED PROPERTIES

• Acid pKa: 16.546038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9086058
• LogD (pH = 7.4): 3.9086058
• Log P: 3.9086058
• Molar Refractivity: 98.057 cm^3
• Polarizability: 37.669594 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds