6-hexyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate

• ChemBase ID: 181782
• Molecular Formular: C23H24O4
• Molecular Mass: 364.43426
• Monoisotopic Mass: 364.16745925
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCCCCC)OC(=O)C)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C23H24O4/c1-3-4-5-7-12-18-13-19-22(14-21(18)27-16(2)24)26-15-20(23(19)25)17-10-8-6-9-11-17/h6,8-11,13-15H,3-5,7,12H2,1-2H3
• InChIKey: LUWDPOLEFMFYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 6-hexyl-4-oxo-3-phenylchromen-7-yl acetate

Database IDs

• PubChem SID: 164237692
• PubChem CID: 2303151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.681094
• LogD (pH = 7.4): 5.681094
• Log P: 5.681094
• Molar Refractivity: 104.9188 cm^3
• Polarizability: 40.66564 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds