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

• ChemBase ID: 193675
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC=C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C21H20O4/c1-14(2)10-11-24-15-8-9-17-20(12-15)25-13-18(21(17)22)16-6-4-5-7-19(16)23-3/h4-10,12-13H,11H2,1-3H3
• InChIKey: YBNDYVYYLAYUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249585
• PubChem CID: 891049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.383472
• LogD (pH = 7.4): 4.383472
• Log P: 4.383472
• Molar Refractivity: 97.7848 cm^3
• Polarizability: 37.42921 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