3-benzyl-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 186543
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)Cc1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C21H20O3/c1-14(2)13-23-17-9-10-18-15(3)19(21(22)24-20(18)12-17)11-16-7-5-4-6-8-16/h4-10,12H,1,11,13H2,2-3H3
• InChIKey: NCKNPWJOYSEFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164242453
• PubChem CID: 2902352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.873617
• LogD (pH = 7.4): 4.873617
• Log P: 4.873617
• Molar Refractivity: 94.7916 cm^3
• Polarizability: 36.790848 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds