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

• ChemBase ID: 190686
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OCC=C(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C21H20O4/c1-14(2)10-11-24-17-8-9-18-19(13-21(22)25-20(18)12-17)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3
• InChIKey: MKTCJIPAQIDHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246596
• PubChem CID: 799534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2624617
• LogD (pH = 7.4): 4.2624617
• Log P: 4.2624617
• Molar Refractivity: 107.1459 cm^3
• Polarizability: 37.441826 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