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

• ChemBase ID: 185083
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H16O4/c1-2-3-12-4-7-14(8-5-12)22-17-11-21-16-10-13(19)6-9-15(16)18(17)20/h4-11,19H,2-3H2,1H3
• InChIKey: MJLRVQITORGTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-propylphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-propylphenoxy)chromen-4-one
• Synonyms: 7-Hydroxy-3-(4-propyl-phenoxy)-chromen-4-one

Database IDs

• MDL Number: MFCD00704188
• PubChem SID: 164240993
• PubChem CID: 5391715

CALCULATED PROPERTIES

• Acid pKa: 6.3330708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.266442
• LogD (pH = 7.4): 3.2574852
• Log P: 4.325502
• Molar Refractivity: 83.7395 cm^3
• Polarizability: 31.922646 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds