(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61336
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: C\1(=C\c2ccc(C(C)(C)C)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)(C)C)/C2=O
• InChI: InChI=1S/C19H18O3/c1-19(2,3)13-6-4-12(5-7-13)10-17-18(21)15-9-8-14(20)11-16(15)22-17/h4-11,20H,1-3H3/b17-10-
• InChIKey: RWJCELGQGGFLBR-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(4-tert-Butylbenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04159867; MFCD04065447
• PubChem SID: 162027077
• PubChem CID: 939472

CALCULATED PROPERTIES

• Acid pKa: 7.6524305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.44074
• LogD (pH = 7.4): 4.2525816
• Log P: 4.443765
• Molar Refractivity: 87.6931 cm^3
• Polarizability: 33.164528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%