7-(benzyloxy)-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 192771
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1)CC(O)C
• Canonical SMILES: CC(Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1)O
• InChI: InChI=1S/C20H20O4/c1-13(21)10-18-14(2)17-9-8-16(11-19(17)24-20(18)22)23-12-15-6-4-3-5-7-15/h3-9,11,13,21H,10,12H2,1-2H3
• InChIKey: STRMEJQYPWBYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-(2-hydroxypropyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(benzyloxy)-3-(2-hydroxypropyl)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164248681
• PubChem CID: 3749851

CALCULATED PROPERTIES

• Acid pKa: 15.581659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4695716
• LogD (pH = 7.4): 3.4695716
• Log P: 3.4695716
• Molar Refractivity: 92.212 cm^3
• Polarizability: 35.788155 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds