3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 197892
• Molecular Formular: C23H18F3NO4
• Molecular Mass: 429.3885296
• Monoisotopic Mass: 429.11879272
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H18F3NO4/c1-12-11-30-19-10-20-18(9-17(12)19)13(2)16(22(29)31-20)6-7-21(28)27-15-5-3-4-14(8-15)23(24,25)26/h3-5,8-11H,6-7H2,1-2H3,(H,27,28)
• InChIKey: XWYDFDNQNHGRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(trifluoromethyl)phenyl]propanamide

Database IDs

• PubChem SID: 164253802
• PubChem CID: 1801852

CALCULATED PROPERTIES

• Acid pKa: 13.918661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0318956
• LogD (pH = 7.4): 5.031895
• Log P: 5.0318956
• Molar Refractivity: 109.1884 cm^3
• Polarizability: 41.010303 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds