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

• ChemBase ID: 214258
• Molecular Formular: C23H21F2NO4
• Molecular Mass: 413.4139464
• Monoisotopic Mass: 413.1438646
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc(cc1F)F
• InChI: InChI=1S/C23H21F2NO4/c1-12-15-8-13-6-7-23(2,3)30-19(13)11-20(15)29-22(28)16(12)10-21(27)26-18-5-4-14(24)9-17(18)25/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,26,27)
• InChIKey: CEENFXJWKVCVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270168
• PubChem CID: 4869731

CALCULATED PROPERTIES

• Acid pKa: 10.870182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.346273
• LogD (pH = 7.4): 4.3461285
• Log P: 4.346275
• Molar Refractivity: 108.595 cm^3
• Polarizability: 40.488403 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