3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 230178
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1ccc(Cl)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H15ClO4/c1-3-11-8-14-16(9-15(11)20)22-10(2)18(17(14)21)23-13-6-4-12(19)5-7-13/h4-9,20H,3H2,1-2H3
• InChIKey: BQPVYWLZTDSRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(4-Chloro-phenoxy)-6-ethyl-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD06660649
• PubChem SID: 164286088
• PubChem CID: 5845273

CALCULATED PROPERTIES

• Acid pKa: 6.5834446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.65286
• LogD (pH = 7.4): 3.8278606
• Log P: 4.687051
• Molar Refractivity: 89.7624 cm^3
• Polarizability: 33.801666 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%