bis(trifluoroacetic acid) 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-aminoacetate

• ChemBase ID: 184051
• Molecular Formular: C23H20F6N2O8
• Molecular Mass: 566.4039192
• Monoisotopic Mass: 566.11238493
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CN)c1ncccc1.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCCc1cc2c(cc1OC(=O)CN)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C19H18N2O4.2C2HF3O2/c1-2-5-12-8-13-17(9-16(12)25-18(22)10-20)24-11-14(19(13)23)15-6-3-4-7-21-15;2*3-2(4,5)1(6)7/h3-4,6-9,11H,2,5,10,20H2,1H3;2*(H,6,7)
• InChIKey: KYUNHXKANUDKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoroacetic acid) 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-aminoacetate
• IUPAC Traditional name: bis(trifluoroacetic acid) 4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl 2-aminoacetate

Database IDs

• PubChem SID: 164239961
• PubChem CID: 52993350

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3451782
• LogD (pH = 7.4): 2.507904
• Log P: 2.5914361
• Molar Refractivity: 91.9466 cm^3
• Polarizability: 35.77848 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Classification: Derivatives & analogs of Natural Compounds