3-(4-fluorophenyl)-7-hydroxy-8-({[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino}methyl)-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 184625
• Molecular Formular: C27H22FNO7
• Molecular Mass: 491.4644832
• Monoisotopic Mass: 491.13803027
• SMILES: c1(c(c(=O)c2c(o1)c(CN[C@@H](C(=O)OC)Cc1ccccc1)c(cc2)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(C(=O)O)c(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H22FNO7/c1-35-27(34)20(13-15-5-3-2-4-6-15)29-14-19-21(30)12-11-18-23(31)22(16-7-9-17(28)10-8-16)25(26(32)33)36-24(18)19/h2-12,20,29-30H,13-14H2,1H3,(H,32,33)/t20-/m1/s1
• InChIKey: BWJVRBNYAPHRJU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-hydroxy-8-({[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino}methyl)-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-hydroxy-8-({[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino}methyl)-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164240535
• PubChem CID: 6574069

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2322762
• LogD (pH = 7.4): -0.7869378
• Log P: 1.7320358
• Molar Refractivity: 128.4574 cm^3
• Polarizability: 49.031372 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 1.478278
• H Acceptors: 7
• H Donor: 3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds