6-hexyl-7-methoxy-3-phenyl-4H-chromen-4-one

• ChemBase ID: 202583
• Molecular Formular: C22H24O3
• Molecular Mass: 336.42416
• Monoisotopic Mass: 336.17254463
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCCCCC)OC)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OC)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H24O3/c1-3-4-5-7-12-17-13-18-21(14-20(17)24-2)25-15-19(22(18)23)16-10-8-6-9-11-16/h6,8-11,13-15H,3-5,7,12H2,1-2H3
• InChIKey: GIHIUSNXNUEOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-7-methoxy-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-hexyl-7-methoxy-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164258493
• PubChem CID: 1764255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.916162
• LogD (pH = 7.4): 5.916162
• Log P: 5.916162
• Molar Refractivity: 100.2496 cm^3
• Polarizability: 38.770973 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds