7-hydroxy-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 181063
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C15H10O4/c16-10-6-7-12-13(8-10)18-9-14(15(12)17)19-11-4-2-1-3-5-11/h1-9,16H
• InChIKey: RQYBXCFFANHJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-phenoxychromen-4-one
• Synonyms: 7-hydroxy-3-phenoxy-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00708030
• PubChem SID: 164236973
• PubChem CID: 5338633

CALCULATED PROPERTIES

• Acid pKa: 6.33307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8638833
• LogD (pH = 7.4): 1.8549256
• Log P: 2.9229434
• Molar Refractivity: 69.4963 cm^3
• Polarizability: 26.481537 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds