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

• ChemBase ID: 195177
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1cc(OC)ccc1)cc2)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18O5/c1-12-13(2)20(22)25-19-10-16(7-8-17(12)19)24-11-18(21)14-5-4-6-15(9-14)23-3/h4-10H,11H2,1-3H3
• InChIKey: QQVPLAJIROHEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251087
• PubChem CID: 907096

CALCULATED PROPERTIES

• Acid pKa: 16.542229
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3951845
• LogD (pH = 7.4): 3.3951845
• Log P: 3.3951845
• Molar Refractivity: 93.0158 cm^3
• Polarizability: 35.904453 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