3-(4-hydroxyphenyl)-8-methoxy-2H-chromen-2-one

• ChemBase ID: 221153
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(cc1)O
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)O
• InChI: InChI=1S/C16H12O4/c1-19-14-4-2-3-11-9-13(16(18)20-15(11)14)10-5-7-12(17)8-6-10/h2-9,17H,1H3
• InChIKey: AGKYOCWNJGMWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164277063
• PubChem CID: 24279011

CALCULATED PROPERTIES

• Acid pKa: 8.941824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9900548
• LogD (pH = 7.4): 2.977993
• Log P: 2.9902108
• Molar Refractivity: 74.4448 cm^3
• Polarizability: 28.47827 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds