C156H138FN12NaO30 — CID 172921668
sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 172921668) has the molecular formula C156H138FN12NaO30 and a molecular weight of 2702.86 g/mol. Its IUPAC name is sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
| Compound Name | sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate |
|---|---|
| PubChem CID | 172921668 |
| Molecular Formula | C156H138FN12NaO30 |
| Molecular Weight | 2702.86 g/mol |
| Exact Mass | 2700.95 |
| IUPAC Name | sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate |
| SMILES | CO/N=C(\COc1ccc(COc2ccc(/C(C#N)=C/C(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(F)c2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.N#CC(CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\O)c3ccccc3)cc2)cc1.[C-]#[N+]c1ccc(/C(COc2ccc(COc3ccc(C4CC4C(=O)[O-])cc3)cc2)=N/OC)cc1.[Na+] |
| InChI | InChI=1S/C27H24N2O5.C26H23FN2O5.2C26H24N2O5.C26H22N2O5.C25H22N2O5.Na/c1-28-21-9-5-20(6-10-21)26(29-32-2)17-34-22-11-3-18(4-12-22)16-33-23-13-7-19(8-14-23)24-15-25(24)27(30)31;1-32-29-25(19-5-3-2-4-6-19)17-34-21-9-7-18(8-10-21)16-33-22-11-12-23(24(27)14-22)20(15-28)13-26(30)31;3*1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;26-15-21(14-25(28)29)19-8-12-23(13-9-19)31-16-18-6-10-22(11-7-18)32-17-24(27-30)20-4-2-1-3-5-20;/h3-14,24-25H,15-17H2,2H3,(H,30,31);2-12,14,20H,13,16-17H2,1H3,(H,30,31);2*2-14,22H,15,17-18H2,1H3,(H,29,30);2-15H,17-18H2,1H3,(H,29,30);1-13,21,30H,14,16-17H2,(H,28,29);/q;;;;;;+1/p-1/b29-26+;29-25+;2*28-25+;22-15+,28-25+;27-24+; |
| InChIKey | UHXVXEZSFBPSSV-FSXKQXJOSA-M |
| XLogP | 24.86 |
| TPSA | 601.24 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2702.86 |
| LogP ≤ 5 | 24.86 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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