3-[(4-ethenylphenyl)methoxy]-1-hydroxy-9H-xanthen-9-one

• ChemBase ID: 209696
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C=C)cc1)cccc3
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C22H16O4/c1-2-14-7-9-15(10-8-14)13-25-16-11-18(23)21-20(12-16)26-19-6-4-3-5-17(19)22(21)24/h2-12,23H,1,13H2
• InChIKey: LEMGDXVLBAMAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethenylphenyl)methoxy]-1-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 3-[(4-ethenylphenyl)methoxy]-1-hydroxyxanthen-9-one

Database IDs

• PubChem SID: 164265606
• PubChem CID: 6216762

CALCULATED PROPERTIES

• Acid pKa: 9.526552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.609538
• LogD (pH = 7.4): 5.606372
• Log P: 5.6095786
• Molar Refractivity: 99.5593 cm^3
• Polarizability: 38.212982 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds