3-benzyl-4-methyl-7-(3-methylbutoxy)-2H-chromen-2-one

• ChemBase ID: 188990
• Molecular Formular: C22H24O3
• Molecular Mass: 336.42416
• Monoisotopic Mass: 336.17254463
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CCOc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C22H24O3/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/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: PJPYYIWJYZBZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-7-(3-methylbutoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-7-(3-methylbutoxy)chromen-2-one

Database IDs

• PubChem SID: 164244900
• PubChem CID: 749238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5099244
• LogD (pH = 7.4): 5.5099244
• Log P: 5.5099244
• Molar Refractivity: 99.7691 cm^3
• Polarizability: 38.873344 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds