4-nitrophenyl 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetate

• ChemBase ID: 199138
• Molecular Formular: C27H20N2O10
• Molecular Mass: 532.4551
• Monoisotopic Mass: 532.11179485
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H20N2O10/c30-25(28-13-26(31)39-18-4-2-17(3-5-18)29(33)34)15-37-19-6-7-20-23(12-19)38-14-21(27(20)32)16-1-8-22-24(11-16)36-10-9-35-22/h1-8,11-12,14H,9-10,13,15H2,(H,28,30)
• InChIKey: OVZQBBXQPNWDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetate
• IUPAC Traditional name: 4-nitrophenyl 2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}acetamido)acetate

Database IDs

• PubChem SID: 164255048
• PubChem CID: 1754410

CALCULATED PROPERTIES

• Acid pKa: 11.012497
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.8095653
• LogD (pH = 7.4): 2.8094726
• Log P: 2.8095663
• Molar Refractivity: 133.9203 cm^3
• Polarizability: 51.1759 Å^3
• Polar Surface Area: 155.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds