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

• ChemBase ID: 200180
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H22O4/c1-14(2)11-12-25-18-9-10-19-20(13-18)26-15(3)21(22(19)23)16-5-7-17(24-4)8-6-16/h5-11,13H,12H2,1-4H3
• InChIKey: GTHBXFSLVNSDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256090
• PubChem CID: 1535874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5855446
• LogD (pH = 7.4): 4.5855446
• Log P: 4.5855446
• Molar Refractivity: 103.6039 cm^3
• Polarizability: 39.269722 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