(4E)-4-(furan-3-ylmethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 119189
• Molecular Formular: C14H8O4
• Molecular Mass: 240.21092
• Monoisotopic Mass: 240.04225874
• SMILES: C\1(=C\c2cocc2)/C(=O)OC(=O)c2c1cccc2
• Canonical SMILES: O=C1OC(=O)c2c(/C/1=C\c1ccoc1)cccc2
• InChI: InChI=1S/C14H8O4/c15-13-11-4-2-1-3-10(11)12(14(16)18-13)7-9-5-6-17-8-9/h1-8H/b12-7+
• InChIKey: KDKSRFQWRGAOFD-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(furan-3-ylmethylidene)-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-(furan-3-ylmethylidene)-2-benzopyran-1,3-dione
• Synonyms: (E)-4-(furan-3-ylmethylene)isochroman-1,3-dione

Database IDs

• PubChem SID: 162107407
• PubChem CID: 16394495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.969508
• LogD (pH = 7.4): 2.969508
• Log P: 2.969508
• Molar Refractivity: 64.0762 cm^3
• Polarizability: 24.146952 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds