2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
C103H87N17O10 — CID 158527084
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
SMILESCOc1ccc(-c2nn[nH]n2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1.c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2ncn[nH]2)c1
InChIInChI=1S/C26H22N4O3.2C26H22N4O2.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26;1-2-8-21(20(7-1)14-26-27-18-28-30-26)16-31-23-9-5-10-24(15-23)32-17-22-13-12-19-6-3-4-11-25(19)29-22;1-31-23-12-10-19(25-27-29-30-28-25)14-24(23)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h1-14,18H,15-17H2,(H,27,28,30);2*1-13,15,18H,14,16-17H2,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30)
InChIKeyHMXKOEDCXPZHFI-UHFFFAOYSA-N
MW1722.94 g/mol
LogP19.87
Rot. Bonds33
About 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (PubChem CID 158527084) has the molecular formula C103H87N17O10 and a molecular weight of 1722.94 g/mol. Its IUPAC name is 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
Molecular Properties
| Compound Name | 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline |
|---|---|
| PubChem CID | 158527084 |
| Molecular Formula | C103H87N17O10 |
| Molecular Weight | 1722.94 g/mol |
| Exact Mass | 1721.68 |
| IUPAC Name | 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline |
| SMILES | COc1ccc(-c2nn[nH]n2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1.c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2ncn[nH]2)c1 |
| InChI | InChI=1S/C26H22N4O3.2C26H22N4O2.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26;1-2-8-21(20(7-1)14-26-27-18-28-30-26)16-31-23-9-5-10-24(15-23)32-17-22-13-12-19-6-3-4-11-25(19)29-22;1-31-23-12-10-19(25-27-29-30-28-25)14-24(23)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h1-14,18H,15-17H2,(H,27,28,30);2*1-13,15,18H,14,16-17H2,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30) |
| InChIKey | HMXKOEDCXPZHFI-UHFFFAOYSA-N |
| XLogP | 19.87 |
| TPSA | 323.03 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1722.94 |
| LogP ≤ 5 | 19.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline (CID 158527084) is 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is COc1ccc(-c2nn[nH]n2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2ncn[nH]2)c1.c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2ncn[nH]2)c1.c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2ncn[nH]2)c1.
What is the InChIKey of 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
The InChIKey is HMXKOEDCXPZHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.2C26H22N4O2.C25H21N5O3/c1-2-7-25-20(5-1)8-9-21(29-25)16-32-23-12-10-22(11-13-23)31-15-19-4-3-6-24(14-19)33-17-26-27-18-28-30-26;1-2-10-25-21(7-1)11-12-22(29-25)17-32-24-9-4-8-23(15-24)31-16-20-6-3-5-19(13-20)14-26-27-18-28-30-26;1-2-8-21(20(7-1)14-26-27-18-28-30-26)16-31-23-9-5-10-24(15-23)32-17-22-13-12-19-6-3-4-11-25(19)29-22;1-31-23-12-10-19(25-27-29-30-28-25)14-24(23)33-15-17-5-4-7-21(13-17)32-16-20-11-9-18-6-2-3-8-22(18)26-20/h1-14,18H,15-17H2,(H,27,28,30);2*1-13,15,18H,14,16-17H2,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline?
2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline has a molecular weight of 1722.94 g/mol, XLogP of 19.87, 33 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 158527084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158527084 — identifiers, structure, computed properties (public domain)
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