N-[2-(3-fluorophenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 219718
• Molecular Formular: C26H28FNO5
• Molecular Mass: 453.5026232
• Monoisotopic Mass: 453.19515122
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1cc(F)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1cccc(c1)F)c(=O)o2
• InChI: InChI=1S/C26H28FNO5/c1-15-19(13-22(29)28-11-9-16-6-5-7-17(27)12-16)25(30)32-24-18-8-10-26(2,3)33-20(18)14-21(31-4)23(15)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,28,29)
• InChIKey: VSFDKVDJGKKBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275628
• PubChem CID: 16409611

CALCULATED PROPERTIES

• Acid pKa: 14.35946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0414677
• LogD (pH = 7.4): 4.0414677
• Log P: 4.0414677
• Molar Refractivity: 122.651 cm^3
• Polarizability: 46.987965 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds