7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase ID: 81854
• Molecular Formular: C20H19ClO4
• Molecular Mass: 358.81546
• Monoisotopic Mass: 358.09718677
• SMILES: o1c(c(c2ccccc2)c(=O)c2c(cc(cc12)OCCCCCl)O)C
• Canonical SMILES: ClCCCCOc1cc(O)c2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H19ClO4/c1-13-18(14-7-3-2-4-8-14)20(23)19-16(22)11-15(12-17(19)25-13)24-10-6-5-9-21/h2-4,7-8,11-12,22H,5-6,9-10H2,1H3
• InChIKey: PLAWEKFTLPESQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenylchromen-4-one
• Synonyms: 7-(4-Chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00219164
• PubChem SID: 162068973
• PubChem CID: 5708873

CALCULATED PROPERTIES

• Acid pKa: 8.519978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9698057
• LogD (pH = 7.4): 4.9387274
• Log P: 4.9702168
• Molar Refractivity: 98.8567 cm^3
• Polarizability: 37.580692 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant