methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate

• ChemBase ID: 173391
• Molecular Formular: C27H34N2O10
• Molecular Mass: 546.56626
• Monoisotopic Mass: 546.2213453
• SMILES: c1(ccc(c(c1)OCCOc1ccccc1N(CC(=O)OC)CC(=O)OC)N(CC(=O)OC)CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(c1ccccc1OCCOc1cc(C)ccc1N(CC(=O)OC)CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C27H34N2O10/c1-19-10-11-21(29(17-26(32)36-4)18-27(33)37-5)23(14-19)39-13-12-38-22-9-7-6-8-20(22)28(15-24(30)34-2)16-25(31)35-3/h6-11,14H,12-13,15-18H2,1-5H3
• InChIKey: OWGVQVGXYFWIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
• IUPAC Traditional name: methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
• Synonyms: N-[2-[2-[2-[Bis(2-methoxy-2-oxoethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-N-(2-methoxy-2-oxoethyl)-glycine Methyl Ester; 5-Methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate Methyl Ester

Database IDs

• CAS Number: 96315-10-5
• PubChem SID: 164229301
• PubChem CID: 13685254

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.6846428
• LogD (pH = 7.4): 2.6846428
• Log P: 2.6846428
• Molar Refractivity: 140.3866 cm^3
• Polarizability: 54.29978 Å^3
• Polar Surface Area: 130.14 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Toluene
• Apperance: Light Brown Solid
• Melting Point: 89-91°C

Safety Information

• Storage Condition: -20°C Freezer