methyl (2R)-2-({[7-hydroxy-4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoate

• ChemBase ID: 201676
• Molecular Formular: C27H22F3NO6
• Molecular Mass: 513.4618896
• Monoisotopic Mass: 513.13992209
• SMILES: c1(c(c(=O)c2c(o1)c(CN[C@@H](C(=O)OC)Cc1ccccc1)c(cc2)O)Oc1ccccc1)C(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(c(c2=O)Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H22F3NO6/c1-35-26(34)20(14-16-8-4-2-5-9-16)31-15-19-21(32)13-12-18-22(33)24(36-17-10-6-3-7-11-17)25(27(28,29)30)37-23(18)19/h2-13,20,31-32H,14-15H2,1H3/t20-/m1/s1
• InChIKey: BYNAXLFJPJCJAK-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({[7-hydroxy-4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-({[7-hydroxy-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-8-yl]methyl}amino)-3-phenylpropanoate

Database IDs

• PubChem SID: 164257586
• PubChem CID: 5573784

CALCULATED PROPERTIES

• Acid pKa: 5.0315514
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.366925
• LogD (pH = 7.4): 3.4956594
• Log P: 4.322863
• Molar Refractivity: 129.2315 cm^3
• Polarizability: 48.65852 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds