7-(benzyloxy)-3-bromo-4-methyl-2H-chromen-2-one

• ChemBase ID: 117606
• Molecular Formular: C17H13BrO3
• Molecular Mass: 345.18732
• Monoisotopic Mass: 344.00480628
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1ccccc1)cc2)C)Br
• Canonical SMILES: O=c1oc2cc(OCc3ccccc3)ccc2c(c1Br)C
• InChI: InChI=1S/C17H13BrO3/c1-11-14-8-7-13(9-15(14)21-17(19)16(11)18)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: IGRQMQOFEPBXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-bromo-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(benzyloxy)-3-bromo-4-methylchromen-2-one
• Synonyms: 7-(benzyloxy)-3-bromo-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD16653231
• PubChem SID: 162102743
• PubChem CID: 45496604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4750495
• LogD (pH = 7.4): 4.4750495
• Log P: 4.4750495
• Molar Refractivity: 84.5157 cm^3
• Polarizability: 32.309807 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.942

Product Information

• Purity: 95+%