(2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 218571
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: C\1(=C\c2nc3c(OC)cccc3cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cccc2c1nc(cc2)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C19H13NO4/c1-23-15-4-2-3-11-5-6-12(20-18(11)15)9-17-19(22)14-8-7-13(21)10-16(14)24-17/h2-10,21H,1H3/b17-9-
• InChIKey: NZRLQRITLBCBDK-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(8-methoxyquinolin-2-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274481
• PubChem CID: 16408528

CALCULATED PROPERTIES

• Acid pKa: 7.6488276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1292524
• LogD (pH = 7.4): 2.9398887
• Log P: 3.1323535
• Molar Refractivity: 88.9646 cm^3
• Polarizability: 35.01297 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