(2Z)-2-(furan-2-ylmethylidene)-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201502
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O)C
• InChI: InChI=1S/C18H16O4/c1-12(2)7-9-21-14-5-6-15-16(10-14)22-17(18(15)19)11-13-4-3-8-20-13/h3-8,10-11H,9H2,1-2H3/b17-11-
• InChIKey: YBCWJUWVJCFBJZ-BOPFTXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257412
• PubChem CID: 1760179

CALCULATED PROPERTIES

• Molar Refractivity: 85.0186 cm^3
• Polarizability: 31.779549 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4660957
• LogD (pH = 7.4): 3.4660957
• Log P: 3.4660957

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds