3-benzyl-4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one

• ChemBase ID: 187569
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C)C)Cc1ccccc1
• Canonical SMILES: C=CCOc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C21H20O3/c1-4-12-23-19-11-10-17-14(2)18(13-16-8-6-5-7-9-16)21(22)24-20(17)15(19)3/h4-11H,1,12-13H2,2-3H3
• InChIKey: DBLNATXNASCNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-7-(prop-2-en-1-yloxy)chromen-2-one

Database IDs

• PubChem SID: 164243479
• PubChem CID: 1765177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.143677
• LogD (pH = 7.4): 5.143677
• Log P: 5.143677
• Molar Refractivity: 95.5508 cm^3
• Polarizability: 36.71406 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