trifluoroacetic acid 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-aminopropanoate

• ChemBase ID: 182532
• Molecular Formular: C23H17F6NO8
• Molecular Mass: 549.3733992
• Monoisotopic Mass: 549.08583583
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@H](N)C)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@H](N)C)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C21H16F3NO6.C2HF3O2/c1-10(25)20(27)30-12-3-4-13-15(9-12)31-19(21(22,23)24)17(18(13)26)11-2-5-14-16(8-11)29-7-6-28-14;3-2(4,5)1(6)7/h2-5,8-10H,6-7,25H2,1H3;(H,6,7)/t10-;/m1./s1
• InChIKey: OQZPEMYSKKTIIE-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-aminopropanoate
• IUPAC Traditional name: trifluoroacetic acid 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2R)-2-aminopropanoate

Database IDs

• PubChem SID: 164238442
• PubChem CID: 52993253

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4237328
• LogD (pH = 7.4): 2.7640283
• Log P: 2.9029572
• Molar Refractivity: 102.2042 cm^3
• Polarizability: 38.612614 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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