C133H120ClN13O14 — CID 160736314
2-[[3-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one;2-[[4-[(E)-2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 160736314) has the molecular formula C133H120ClN13O14 and a molecular weight of 2159.95 g/mol. Its IUPAC name is 2-[[3-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one;2-[[4-[(E)-2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
| Compound Name | 2-[[3-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one;2-[[4-[(E)-2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline |
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| PubChem CID | 160736314 |
| Molecular Formula | C133H120ClN13O14 |
| Molecular Weight | 2159.95 g/mol |
| Exact Mass | 2157.88 |
| IUPAC Name | 2-[[3-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]pentanoic acid;3-[3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one;2-[[4-[(E)-2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethenyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline |
| SMILES | C(=C/c1ccccc1Cc1nn[nH]n1)\c1ccc(OCc2ccc3ccccc3n2)cc1.CCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.CCCC(Oc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1)C(C)=O.ClCc1ccccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
| InChI | InChI=1S/C29H29NO5.C29H29NO4.C26H21N5O.C25H21N5O2.C24H20ClNO2/c1-3-7-27(29(31)32)35-28-20(2)8-6-10-22(28)18-33-24-14-16-25(17-15-24)34-19-23-13-12-21-9-4-5-11-26(21)30-23;1-3-8-29(21(2)31)34-27-13-6-9-22(17-27)19-32-25-11-7-12-26(18-25)33-20-24-16-15-23-10-4-5-14-28(23)30-24;1-2-7-22(17-26-28-30-31-29-26)20(5-1)12-9-19-10-15-24(16-11-19)32-18-23-14-13-21-6-3-4-8-25(21)27-23;1-2-7-20(19(6-1)15-25-27-29-30-28-25)16-31-22-11-13-23(14-12-22)32-17-21-10-9-18-5-3-4-8-24(18)26-21;25-15-19-7-1-2-8-20(19)16-27-22-9-5-10-23(14-22)28-17-21-13-12-18-6-3-4-11-24(18)26-21/h4-6,8-17,27H,3,7,18-19H2,1-2H3,(H,31,32);4-7,9-18,29H,3,8,19-20H2,1-2H3;1-16H,17-18H2,(H,28,29,30,31);1-14H,15-17H2,(H,27,28,29,30);1-14H,15-17H2/b;;12-9+;; |
| InChIKey | RUZNVSMDRZEWOV-IUYPTYFDSA-N |
| XLogP | 28.58 |
| TPSA | 329.27 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 161 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2159.95 |
| LogP ≤ 5 | 28.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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