4-ethyl-8-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 188653
• Molecular Formular: C22H24O6
• Molecular Mass: 384.42236
• Monoisotopic Mass: 384.15728849
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(COc2ccc3c(c2C)oc(=O)cc3CC)cc(c1OC)OC
• InChI: InChI=1S/C22H24O6/c1-6-15-11-20(23)28-21-13(2)17(8-7-16(15)21)27-12-14-9-18(24-3)22(26-5)19(10-14)25-4/h7-11H,6,12H2,1-5H3
• InChIKey: SJFSQYLELNPCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-8-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164244563
• PubChem CID: 1325613

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1345325
• LogD (pH = 7.4): 4.1345325
• Log P: 4.1345325
• Molar Refractivity: 105.9382 cm^3
• Polarizability: 40.81793 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds