diethyl [(5-methyl-1-benzofuran-3-yl)methyl]phosphonate

• ChemBase ID: 74961
• Molecular Formular: C14H19O4P
• Molecular Mass: 282.272021
• Monoisotopic Mass: 282.10209572
• SMILES: o1c2c(cc(cc2)C)c(c1)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1coc2c1cc(C)cc2)OCC
• InChI: InChI=1S/C14H19O4P/c1-4-17-19(15,18-5-2)10-12-9-16-14-7-6-11(3)8-13(12)14/h6-9H,4-5,10H2,1-3H3
• InChIKey: NKVYYLYMEFXHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(5-methyl-1-benzofuran-3-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (5-methyl-1-benzofuran-3-yl)methylphosphonate
• Synonyms: Diethyl [(5-methyl-benzofuran-3-yl)methyl] phosphonate

Database IDs

• MDL Number: MFCD02093116
• PubChem SID: 162039879
• PubChem CID: 2773752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1147656
• LogD (pH = 7.4): 3.1147656
• Log P: 3.1147656
• Molar Refractivity: 74.2585 cm^3
• Polarizability: 30.333902 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true