3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 182256
• Molecular Formular: C29H22F3NO8
• Molecular Mass: 569.4820896
• Monoisotopic Mass: 569.12975133
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F)C)OCc1ccccc1
• InChI: InChI=1S/C29H22F3NO8/c1-16(33-28(36)39-15-17-5-3-2-4-6-17)27(35)40-19-8-9-20-22(14-19)41-26(29(30,31)32)24(25(20)34)18-7-10-21-23(13-18)38-12-11-37-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,33,36)
• InChIKey: QXMWIKGOEWZINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164238166
• PubChem CID: 3805815

CALCULATED PROPERTIES

• Acid pKa: 12.2104025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.065568
• LogD (pH = 7.4): 5.0655622
• Log P: 5.065568
• Molar Refractivity: 137.8842 cm^3
• Polarizability: 52.235004 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds