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

• ChemBase ID: 196107
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C21H22O4/c1-5-17-13(2)18-9-10-19(14(3)20(18)25-21(17)22)24-12-15-7-6-8-16(11-15)23-4/h6-11H,5,12H2,1-4H3
• InChIKey: HGAOBBDXTHPJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252017
• PubChem CID: 907266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.845425
• LogD (pH = 7.4): 4.845425
• Log P: 4.845425
• Molar Refractivity: 97.3689 cm^3
• Polarizability: 37.61124 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds