6-methoxy-3-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2H-chromen-2-one

• ChemBase ID: 220058
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C20H18O4/c1-13(2)12-23-16-6-4-14(5-7-16)18-11-15-10-17(22-3)8-9-19(15)24-20(18)21/h4-11H,1,12H2,2-3H3
• InChIKey: YGLXQTWBAKELGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-methoxy-3-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}chromen-2-one

Database IDs

• PubChem SID: 164275968
• PubChem CID: 17571914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.110716
• LogD (pH = 7.4): 4.110716
• Log P: 4.110716
• Molar Refractivity: 92.3718 cm^3
• Polarizability: 35.672848 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