3-(4-ethylphenoxy)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 180638
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-2-11-3-6-13(7-4-11)21-16-10-20-15-9-12(18)5-8-14(15)17(16)19/h3-10,18H,2H2,1H3
• InChIKey: XHFVKURISNJMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-ethylphenoxy)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164236548
• PubChem CID: 5396216

CALCULATED PROPERTIES

• Acid pKa: 6.3330708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8218734
• LogD (pH = 7.4): 2.8129165
• Log P: 3.8809335
• Molar Refractivity: 79.1385 cm^3
• Polarizability: 30.082441 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds