2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-5-carbaldehyde

• ChemBase ID: 84710
• Molecular Formular: C18H12O5
• Molecular Mass: 308.28488
• Monoisotopic Mass: 308.06847348
• SMILES: o1c(cc2c1ccc(c2)C=O)C(=O)c1ccc2c(c1)OCCO2
• Canonical SMILES: O=Cc1ccc2c(c1)cc(o2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H12O5/c19-10-11-1-3-14-13(7-11)9-17(23-14)18(20)12-2-4-15-16(8-12)22-6-5-21-15/h1-4,7-10H,5-6H2
• InChIKey: HEANFJLYEVTABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-5-carbaldehyde
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-benzofuran-5-carboxaldehyde

Database IDs

• MDL Number: MFCD01313788
• PubChem SID: 162071826
• PubChem CID: 2794868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7373583
• LogD (pH = 7.4): 2.7373583
• Log P: 2.7373583
• Molar Refractivity: 82.8935 cm^3
• Polarizability: 32.56317 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true