(2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209501
• Molecular Formular: C18H12O4
• Molecular Mass: 292.28548
• Monoisotopic Mass: 292.07355886
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C18H12O4/c19-13-5-6-14-16(9-13)22-17(18(14)20)8-11-7-12-3-1-2-4-15(12)21-10-11/h1-9,19H,10H2/b17-8-
• InChIKey: QLINXRAKJDXUOL-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265411
• PubChem CID: 1786762

CALCULATED PROPERTIES

• Acid pKa: 7.652815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7463982
• LogD (pH = 7.4): 2.5583732
• Log P: 2.7494206
• Molar Refractivity: 83.6044 cm^3
• Polarizability: 31.107006 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds