5-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 195046
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C21H20O5/c1-12-8-18(20-13(2)14(3)21(23)26-19(20)9-12)25-11-17(22)15-6-5-7-16(10-15)24-4/h5-10H,11H2,1-4H3
• InChIKey: FLVNZORVMXIVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164250956
• PubChem CID: 1798643

CALCULATED PROPERTIES

• Acid pKa: 16.524414
• 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: 37.669662 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