3-benzyl-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 187256
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)Cc1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C22H22O3/c1-14(2)13-24-20-11-10-18-15(3)19(12-17-8-6-5-7-9-17)22(23)25-21(18)16(20)4/h5-11H,1,12-13H2,2-4H3
• InChIKey: YJRZNERAOQWLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243166
• PubChem CID: 854911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3870387
• LogD (pH = 7.4): 5.3870387
• Log P: 5.3870387
• Molar Refractivity: 99.8328 cm^3
• Polarizability: 38.55919 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds