7-hydroxy-3-phenyl-6-propyl-4H-chromen-4-one

• ChemBase ID: 181174
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C18H16O3/c1-2-6-13-9-14-17(10-16(13)19)21-11-15(18(14)20)12-7-4-3-5-8-12/h3-5,7-11,19H,2,6H2,1H3
• InChIKey: DPOGEZLKYIQAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenyl-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-phenyl-6-propylchromen-4-one

Database IDs

• PubChem SID: 164237084
• PubChem CID: 5395970

CALCULATED PROPERTIES

• Acid pKa: 6.722925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4114904
• LogD (pH = 7.4): 3.6901596
• Log P: 4.4365616
• Molar Refractivity: 81.9643 cm^3
• Polarizability: 31.320457 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds