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

• ChemBase ID: 196173
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H22O5/c1-13(2)12-26-16-7-8-17-19(11-16)27-14(3)21(22(17)23)15-6-9-18(24-4)20(10-15)25-5/h6-11H,1,12H2,2-5H3
• InChIKey: OJHQJKXXNCQIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252083
• PubChem CID: 1307791

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0412383
• LogD (pH = 7.4): 4.0412383
• Log P: 4.0412383
• Molar Refractivity: 104.3936 cm^3
• Polarizability: 39.94316 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