(2Z)-2-[(5-methylfuran-2-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199145
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O
• InChI: InChI=1S/C18H16O4/c1-11(2)10-20-13-6-7-15-16(8-13)22-17(18(15)19)9-14-5-4-12(3)21-14/h4-9H,1,10H2,2-3H3/b17-9-
• InChIKey: JUNYMRAAAZFOFK-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(5-methylfuran-2-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(5-methylfuran-2-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255055
• PubChem CID: 907978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2790222
• LogD (pH = 7.4): 3.2790222
• Log P: 3.2790222
• Molar Refractivity: 84.4948 cm^3
• Polarizability: 31.703644 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds