2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl (2R)-2-{[1-(tert-butoxy)ethenyl]amino}-2-phenylacetate

• ChemBase ID: 209523
• Molecular Formular: C32H27NO7
• Molecular Mass: 537.55928
• Monoisotopic Mass: 537.17875221
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OC(=O)[C@H](NC(=C)OC(C)(C)C)c1ccccc1)cc2
• Canonical SMILES: C=C(OC(C)(C)C)N[C@H](c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C32H27NO7/c1-19(40-32(2,3)4)33-29(20-10-6-5-7-11-20)31(36)37-22-14-15-23-24(18-28(34)38-27(23)17-22)25-16-21-12-8-9-13-26(21)39-30(25)35/h5-18,29,33H,1H2,2-4H3/t29-/m1/s1
• InChIKey: QKLOLQKWILMTRD-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl (2R)-2-{[1-(tert-butoxy)ethenyl]amino}-2-phenylacetate
• IUPAC Traditional name: 2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl (2R)-2-{[1-(tert-butoxy)ethenyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164265433
• PubChem CID: 1786843

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7235446
• LogD (pH = 7.4): 5.9075527
• Log P: 5.910485
• Molar Refractivity: 157.8842 cm^3
• Polarizability: 57.31458 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds