3-(4-chlorophenoxy)-7-hydroxy-8-methyl-4H-chromen-4-one

• ChemBase ID: 184596
• Molecular Formular: C16H11ClO4
• Molecular Mass: 302.70914
• Monoisotopic Mass: 302.03458651
• SMILES: c12c(occ(c1=O)Oc1ccc(Cl)cc1)c(c(cc2)O)C
• Canonical SMILES: Clc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2C)O
• InChI: InChI=1S/C16H11ClO4/c1-9-13(18)7-6-12-15(19)14(8-20-16(9)12)21-11-4-2-10(17)3-5-11/h2-8,18H,1H3
• InChIKey: WHGRADATGMNABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-7-hydroxy-8-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenoxy)-7-hydroxy-8-methylchromen-4-one

Database IDs

• PubChem SID: 164240506
• PubChem CID: 5420890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0180297
• LogD (pH = 7.4): 3.3339033
• Log P: 4.0404096
• Molar Refractivity: 79.3423 cm^3
• Polarizability: 30.134445 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.7736454

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds