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

• ChemBase ID: 197344
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C20H18O5/c1-12-9-19(22)25-20-13(2)18(8-7-16(12)20)24-11-17(21)14-5-4-6-15(10-14)23-3/h4-10H,11H2,1-3H3
• InChIKey: TXPDNCVRRBCRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253254
• PubChem CID: 907499

CALCULATED PROPERTIES

• Acid pKa: 16.546312
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5130553
• LogD (pH = 7.4): 3.5130553
• Log P: 3.5130553
• Molar Refractivity: 93.6999 cm^3
• Polarizability: 35.830585 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