(2Z)-5-hydroxy-2-[(2-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 198292
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: C\1(=C\c2c(O)cccc2)/C(=O)c2c(O1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)/C(=C/c1ccccc1O)/O2
• InChI: InChI=1S/C15H10O4/c16-10-5-6-13-11(8-10)15(18)14(19-13)7-9-3-1-2-4-12(9)17/h1-8,16-17H/b14-7-
• InChIKey: HUVXVUZTPFLEPQ-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-5-hydroxy-2-[(2-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-5-hydroxy-2-[(2-hydroxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164254202
• PubChem CID: 907690

CALCULATED PROPERTIES

• Acid pKa: 8.476594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5946884
• LogD (pH = 7.4): 2.5598464
• Log P: 2.5951436
• Molar Refractivity: 71.0081 cm^3
• Polarizability: 26.482414 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds