3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 213036
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC=C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc2ccc(cc2oc1=O)OCC=C(C)C)OC
• InChI: InChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-21(15)13-17)18-12-16(24-3)7-8-20(18)25-4/h5-9,11-13H,10H2,1-4H3
• InChIKey: OWMITHXXHWYJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164268946
• PubChem CID: 4966436

CALCULATED PROPERTIES

• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• 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: 40.031956 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds