2-[(5-formylfuran-2-yl)methoxy]benzamide

• ChemBase ID: 283489
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)N)c(OCc2oc(cc2)C=O)cccc1
• Canonical SMILES: O=Cc1ccc(o1)COc1ccccc1C(=O)N
• InChI: InChI=1S/C13H11NO4/c14-13(16)11-3-1-2-4-12(11)17-8-10-6-5-9(7-15)18-10/h1-7H,8H2,(H2,14,16)
• InChIKey: UHVGQQPSEANEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-formylfuran-2-yl)methoxy]benzamide
• IUPAC Traditional name: 2-[(5-formylfuran-2-yl)methoxy]benzamide
• Synonyms: 2-[(5-formylfuran-2-yl)methoxy]benzamide

Database IDs

• MDL Number: MFCD02253946
• PubChem SID: 180669020
• PubChem CID: 17024550

CALCULATED PROPERTIES

• Acid pKa: 13.665984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.083438
• LogD (pH = 7.4): 1.0834383
• Log P: 1.083438
• Molar Refractivity: 65.0646 cm^3
• Polarizability: 24.087564 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%