2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 181194
• Molecular Formular: C16H10O4
• Molecular Mass: 266.2482
• Monoisotopic Mass: 266.0579088
• SMILES: C1(C(=O)c2c(C1=O)cccc2)C(=O)/C=C/c1occc1
• Canonical SMILES: O=C(C1C(=O)c2c(C1=O)cccc2)/C=C/c1ccco1
• InChI: InChI=1S/C16H10O4/c17-13(8-7-10-4-3-9-20-10)14-15(18)11-5-1-2-6-12(11)16(14)19/h1-9,14H/b8-7+
• InChIKey: KDHIKSJDTLPCPE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2H-indene-1,3-dione

Database IDs

• PubChem SID: 164237104
• PubChem CID: 794055

CALCULATED PROPERTIES

• Acid pKa: 3.1180847
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7693887
• LogD (pH = 7.4): 0.59172845
• Log P: 2.688098
• Molar Refractivity: 73.2139 cm^3
• Polarizability: 27.132168 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds