3-ethyl-7-[(2-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 194024
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1c(OC)cccc1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1OC
• InChI: InChI=1S/C20H20O4/c1-4-16-13(2)17-10-9-15(11-19(17)24-20(16)21)23-12-14-7-5-6-8-18(14)22-3/h5-11H,4,12H2,1-3H3
• InChIKey: URDRWRKMMWXXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-7-[(2-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-7-[(2-methoxyphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164249934
• PubChem CID: 906691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.332004
• LogD (pH = 7.4): 4.332004
• Log P: 4.332004
• Molar Refractivity: 92.3277 cm^3
• Polarizability: 35.84441 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