(2Z)-2-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61351
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c12c(O/C(=C\C=C\c3occc3)/C1=O)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\C=C\c1ccco1)/C2=O
• InChI: InChI=1S/C15H10O4/c16-10-6-7-12-14(9-10)19-13(15(12)17)5-1-3-11-4-2-8-18-11/h1-9,16H/b3-1+,13-5-
• InChIKey: UWPJFGPAYRLAJH-LFXCGDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-[(2E)-3-(2-Furyl)prop-2-en-1-ylidene]-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD09259077
• PubChem SID: 162027092
• PubChem CID: 24278922

CALCULATED PROPERTIES

• Acid pKa: 7.653796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4831557
• LogD (pH = 7.4): 2.2954712
• Log P: 2.4861712
• Molar Refractivity: 71.7367 cm^3
• Polarizability: 26.19495 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds