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

• ChemBase ID: 196170
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H18O5/c1-12-7-17(20-13(2)9-19(22)25-18(20)8-12)24-11-16(21)14-5-4-6-15(10-14)23-3/h4-10H,11H2,1-3H3
• InChIKey: XBCVSSBTOPVFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252080
• PubChem CID: 907287

CALCULATED PROPERTIES

• Acid pKa: 16.524767
• 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: 35.830647 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