(2Z)-6-hydroxy-2-[(6-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 217674
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: C\1(=C\c2nc3c(cc(cc3)OC)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C19H13NO4/c1-23-14-5-7-16-11(8-14)2-3-12(20-16)9-18-19(22)15-6-4-13(21)10-17(15)24-18/h2-10,21H,1H3/b18-9-
• InChIKey: BQXIZERVPFANMV-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(6-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(6-methoxyquinolin-2-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164273584
• PubChem CID: 16407672

CALCULATED PROPERTIES

• Acid pKa: 7.6488495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.126277
• LogD (pH = 7.4): 2.939851
• Log P: 3.1323535
• Molar Refractivity: 88.9646 cm^3
• Polarizability: 35.00644 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds