bis(trifluoroacetic acid) 4-oxo-3-(quinolin-2-yl)-4H-chromen-7-yl (2R)-2-aminopropanoate

• ChemBase ID: 182069
• Molecular Formular: C25H18F6N2O8
• Molecular Mass: 588.4094392
• Monoisotopic Mass: 588.09673487
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](N)C)cc2)c1nc2c(cc1)cccc2.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.O=C([C@H](N)C)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H16N2O4.2C2HF3O2/c1-12(22)21(25)27-14-7-8-15-19(10-14)26-11-16(20(15)24)18-9-6-13-4-2-3-5-17(13)23-18;2*3-2(4,5)1(6)7/h2-12H,22H2,1H3;2*(H,6,7)/t12-;;/m1../s1
• InChIKey: XGOCUTKLOCFWFR-CURYUGHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoroacetic acid) 4-oxo-3-(quinolin-2-yl)-4H-chromen-7-yl (2R)-2-aminopropanoate
• IUPAC Traditional name: bis(trifluoroacetic acid) 4-oxo-3-(quinolin-2-yl)chromen-7-yl (2R)-2-aminopropanoate

Database IDs

• PubChem SID: 164237979
• PubChem CID: 52993223

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6534914
• LogD (pH = 7.4): 2.9940367
• Log P: 3.1329687
• Molar Refractivity: 98.2755 cm^3
• Polarizability: 39.6815 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds