methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate

• ChemBase ID: 165148
• Molecular Formular: C30H35N3O10
• Molecular Mass: 597.613
• Monoisotopic Mass: 597.23224434
• SMILES: c1(ccc(c(c1)OCCOc1c(cccc1N(CC(=O)OC)CC(=O)OC)/C=C/C#N)N(CC(=O)OC)CC(=O)OC)C
• Canonical SMILES: N#C/C=C/c1cccc(c1OCCOc1cc(C)ccc1N(CC(=O)OC)CC(=O)OC)N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C30H35N3O10/c1-21-11-12-23(32(17-26(34)38-2)18-27(35)39-3)25(16-21)42-14-15-43-30-22(9-7-13-31)8-6-10-24(30)33(19-28(36)40-4)20-29(37)41-5/h6-12,16H,14-15,17-20H2,1-5H3/b9-7+
• InChIKey: WNVQGHWLSLESOC-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
• IUPAC Traditional name: methyl 2-{[2-(2-{2-[bis(2-methoxy-2-oxoethyl)amino]-6-[(1E)-2-cyanoeth-1-en-1-yl]phenoxy}ethoxy)-4-methylphenyl](2-methoxy-2-oxoethyl)amino}acetate
• Synonyms: N-[2-[2-[2-[Bis(2-methoxy-2-oxoethyl)amino]-6-(2-cyanoethenyl)phenoxy]ethoxy]-4-methylphenyl]-N-(2-methoxy-2-oxoethyl)glycine Methyl Ester; 5-(2-Cyanopropenyl)-5'-methyl-bis-(2-aminophenoxymethylene)-N,N,N',N'-tetraacetate Methyl Ester

Database IDs

• CAS Number: 1076199-89-7
• PubChem SID: 162259281
• PubChem CID: 71315058

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.0720987
• LogD (pH = 7.4): 3.0720987
• Log P: 3.0720987
• Molar Refractivity: 156.3678 cm^3
• Polarizability: 59.49403 Å^3
• Polar Surface Area: 153.93 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Crystalline Solid