(2Z)-6-hydroxy-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61330
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C18H16O3/c1-11(2)13-5-3-12(4-6-13)9-17-18(20)15-8-7-14(19)10-16(15)21-17/h3-11,19H,1-2H3/b17-9-
• InChIKey: MOSPYQJGWFNPLZ-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(4-isopropylphenyl)methylidene]-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-2-(4-isopropylbenzylidene)-1-benzofuran-3(2H)-one; 6-hydroxy-2-(4-isopropylbenzylidene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04144430
• PubChem SID: 162027071
• PubChem CID: 908396

CALCULATED PROPERTIES

• Acid pKa: 7.6524305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.140693
• LogD (pH = 7.4): 3.9525347
• Log P: 4.1437182
• Molar Refractivity: 83.218 cm^3
• Polarizability: 31.321487 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.444

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds