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

• ChemBase ID: 187583
• Molecular Formular: C23H24O3
• Molecular Mass: 348.43486
• Monoisotopic Mass: 348.17254463
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C23H24O3/c1-15(2)12-13-25-21-11-10-19-16(3)20(14-18-8-6-5-7-9-18)23(24)26-22(19)17(21)4/h5-12H,13-14H2,1-4H3
• InChIKey: DWZBCFNEROJTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243493
• PubChem CID: 853028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7736735
• LogD (pH = 7.4): 5.7736735
• Log P: 5.7736735
• Molar Refractivity: 105.5063 cm^3
• Polarizability: 40.404503 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