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

• ChemBase ID: 230152
• Molecular Formular: C16H11ClO4
• Molecular Mass: 302.70914
• Monoisotopic Mass: 302.03458651
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11ClO4/c1-9-16(21-12-5-2-10(17)3-6-12)15(19)13-7-4-11(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: OJAZWWUNVFKXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00571779
• PubChem SID: 164286062
• PubChem CID: 5715227

CALCULATED PROPERTIES

• Acid pKa: 6.3242464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6688704
• LogD (pH = 7.4): 2.6536407
• Log P: 3.729061
• Molar Refractivity: 80.1202 cm^3
• Polarizability: 30.206861 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.422

Product Information

• Purity: 95%