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

• ChemBase ID: 186787
• Molecular Formular: C22H22O3
• Molecular Mass: 334.40828
• Monoisotopic Mass: 334.15689456
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)Cc1ccccc1
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C22H22O3/c1-15(2)11-12-24-18-9-10-19-16(3)20(22(23)25-21(19)14-18)13-17-7-5-4-6-8-17/h4-11,14H,12-13H2,1-3H3
• InChIKey: TWQSLBYGQHBMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242697
• PubChem CID: 2282675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.260252
• LogD (pH = 7.4): 5.260252
• Log P: 5.260252
• Molar Refractivity: 100.4651 cm^3
• Polarizability: 38.636112 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