methyl 4-{[(2Z)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 61325
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C17H12O5/c1-21-17(20)11-4-2-10(3-5-11)8-15-16(19)13-7-6-12(18)9-14(13)22-15/h2-9,18H,1H3/b15-8-
• InChIKey: WKCCLTCDMHZBDV-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-hydroxy-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate
• Synonyms: Methyl 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]benzoate

Database IDs

• MDL Number: MFCD04145357
• PubChem SID: 162027066
• PubChem CID: 908660

CALCULATED PROPERTIES

• Acid pKa: 7.6524234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8991609
• LogD (pH = 7.4): 2.711
• Log P: 2.902186
• Molar Refractivity: 81.0525 cm^3
• Polarizability: 30.308666 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds