2-(chloromethyl)-5-[(3-methoxyphenyl)methoxy]-4H-pyran-4-one

• ChemBase ID: 115882
• Molecular Formular: C14H13ClO4
• Molecular Mass: 280.70362
• Monoisotopic Mass: 280.05023658
• SMILES: c1(c(=O)cc(oc1)CCl)OCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)COc1coc(cc1=O)CCl
• InChI: InChI=1S/C14H13ClO4/c1-17-11-4-2-3-10(5-11)8-19-14-9-18-12(7-15)6-13(14)16/h2-6,9H,7-8H2,1H3
• InChIKey: ZVENVYMKNDRSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-[(3-methoxyphenyl)methoxy]-4H-pyran-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5-[(3-methoxyphenyl)methoxy]pyran-4-one
• Synonyms: 2-(chloromethyl)-5-[(3-methoxybenzyl)oxy]-4H-pyran-4-one

Database IDs

• MDL Number: MFCD16631680
• PubChem SID: 162100874
• PubChem CID: 49657884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.533739
• LogD (pH = 7.4): 2.533739
• Log P: 2.533739
• Molar Refractivity: 74.1437 cm^3
• Polarizability: 27.838955 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.368

Product Information

• Purity: 95+%