4-(4-methoxyphenyl)-8-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 191043
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC=C(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C22H22O4/c1-14(2)11-12-25-20-10-9-18-19(13-21(23)26-22(18)15(20)3)16-5-7-17(24-4)8-6-16/h5-11,13H,12H2,1-4H3
• InChIKey: CQDDXHNVVWDJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246953
• PubChem CID: 1761917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.775883
• LogD (pH = 7.4): 4.775883
• Log P: 4.775883
• Molar Refractivity: 112.1871 cm^3
• Polarizability: 39.209354 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds