methyl (2R)-2-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 183475
• Molecular Formular: C28H24FNO7
• Molecular Mass: 505.4910632
• Monoisotopic Mass: 505.15368033
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)OC)Cc1ccc(cc1)O)cc2)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C28H24FNO7/c1-16-26(18-5-7-19(29)8-6-18)27(33)22-12-11-21(14-24(22)37-16)36-15-25(32)30-23(28(34)35-2)13-17-3-9-20(31)10-4-17/h3-12,14,23,31H,13,15H2,1-2H3,(H,30,32)/t23-/m1/s1
• InChIKey: LYRSXUHAWHKWSO-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164239385
• PubChem CID: 1770803

CALCULATED PROPERTIES

• Acid pKa: 9.498998
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.964748
• LogD (pH = 7.4): 3.9613712
• Log P: 3.964791
• Molar Refractivity: 132.9899 cm^3
• Polarizability: 50.72231 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds