N-(2-fluorophenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214086
• Molecular Formular: C23H22FNO4
• Molecular Mass: 395.4234832
• Monoisotopic Mass: 395.15328641
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccccc1F
• InChI: InChI=1S/C23H22FNO4/c1-13-15-10-14-8-9-23(2,3)29-19(14)12-20(15)28-22(27)16(13)11-21(26)25-18-7-5-4-6-17(18)24/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: YUMQXKIPWHPKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269996
• PubChem CID: 4869426

CALCULATED PROPERTIES

• Acid pKa: 10.857832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2035713
• LogD (pH = 7.4): 4.2034225
• Log P: 4.203573
• Molar Refractivity: 108.3786 cm^3
• Polarizability: 40.767883 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds