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

• ChemBase ID: 211341
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC=C(C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(cc2oc1=O)OCC=C(C)C
• InChI: InChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-20(15)13-17)18-8-7-16(24-3)12-21(18)25-4/h5-9,11-13H,10H2,1-4H3
• InChIKey: KZXXVBVHVOZSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267251
• PubChem CID: 4838140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3396797
• LogD (pH = 7.4): 4.3396797
• Log P: 4.3396797
• Molar Refractivity: 104.5085 cm^3
• Polarizability: 40.03218 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds