4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoate

• ChemBase ID: 182630
• Molecular Formular: C27H19NO6
• Molecular Mass: 453.44286
• Monoisotopic Mass: 453.12123733
• SMILES: N1(C(=O)c2c(C1=O)cccc2)[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C27H19NO6/c1-16-13-24(29)34-23-15-18(11-12-19(16)23)33-27(32)22(14-17-7-3-2-4-8-17)28-25(30)20-9-5-6-10-21(20)26(28)31/h2-13,15,22H,14H2,1H3/t22-/m1/s1
• InChIKey: RNNMXEMNIWIWQN-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

Database IDs

• PubChem SID: 164238540
• PubChem CID: 1190068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.533534
• LogD (pH = 7.4): 4.533534
• Log P: 4.533534
• Molar Refractivity: 123.7283 cm^3
• Polarizability: 46.811245 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds