| CAS Number | 1202075-60-2 |
| Catalog Number | AG0097G7 |
| Chemical Name | T 1776Na |
| IUPAC Name | sodium;2-[3-[(Z)-(5-oxo-3,4-diphenylpyrrol-2-ylidene)methyl]phenoxy]acetate |
| InChI | InChI=1S/C25H19NO4.Na/c27-22(28)16-30-20-13-7-8-17(14-20)15-21-23(18-9-3-1-4-10-18)24(25(29)26-21)19-11-5-2-6-12-19;/h1-15H,16H2,(H,26,29)(H,27,28);/q;+1/p-1/b21-15-; |
| InChI Key | DSDPFXYQTHXQHS-XGRJIHFXSA-M |
| MDL Number | MFCD20926430 |
| Molecular Formula | C25H18NNaO4 |
| Molecular Weight | 419.4045 |
| SMILES | C1=CC=C(C=C1)C2=C(C(=O)NC2=CC3=CC(=CC=C3)OCC(=O)[O-])C4=CC=CC=C4.[Na+] |
| Synonyms | CHEMBL603204,
T 1776Na,
1202075-60-2,
1202076-01-4,
sodium (Z)-2-(3-((5-oxo-3,4-diphenyl-1H-pyrrol-2(5H)-ylidene)methyl)phenyloxo-3,4-diphenyl-1H-pyrrol-2(5H)-ylidene)methyl)phenoxy)acetate,
|
| Complexity | 704 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 419.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 419.412g/mol |
| Monoisotopic Mass | 419.113g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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