2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide

• ChemBase ID: 14612
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C15H12ClNO3/c1-19-14-6-10-9-4-2-3-5-12(9)20-13(10)7-11(14)17-15(18)8-16/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: SEBCXKSTMITXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-methoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl}acetamide
• Synonyms: 2-Chloro-N-(2-methoxy-dibenzofuran-3-yl)-acetamide

Database IDs

• MDL Number: MFCD02336223
• PubChem SID: 160977919
• PubChem CID: 2345090

CALCULATED PROPERTIES

• Acid pKa: 11.570962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7686296
• LogD (pH = 7.4): 2.7686021
• Log P: 2.76863
• Molar Refractivity: 77.3062 cm^3
• Polarizability: 31.431908 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false