2-(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-2-yl)benzoic acid

• ChemBase ID: 182013
• Molecular Formular: C22H14O6
• Molecular Mass: 374.34296
• Monoisotopic Mass: 374.07903817
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)c1c(C(=O)O)cccc1)Oc1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H14O6/c23-13-10-11-17-18(12-13)28-20(15-8-4-5-9-16(15)22(25)26)21(19(17)24)27-14-6-2-1-3-7-14/h1-12,23H,(H,25,26)
• InChIKey: IBYUHMKVRXMUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-2-yl)benzoic acid
• IUPAC Traditional name: 2-(7-hydroxy-4-oxo-3-phenoxychromen-2-yl)benzoic acid

Database IDs

• PubChem SID: 164237923
• PubChem CID: 6076825

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.6008472
• LogD (pH = 7.4): -0.64407176
• Log P: 3.8784308
• Molar Refractivity: 102.4356 cm^3
• Polarizability: 38.472176 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.265465
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds