2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

C51H43N9O6 — CID 91080350

IUPAC2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2ncn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22N4O3.C25H21N5O3/c1-31-24-12-10-20(26-27-17-28-30-26)14-25(24)33-15-18-5-4-7-22(13-18)32-16-21-11-9-19-6-2-3-8-23(19)29-21;1-31-24-13-18(25-27-29-30-28-25)9-10-19(24)15-32-21-6-4-7-22(14-21)33-16-20-12-11-17-5-2-3-8-23(17)26-20/h2-14,17H,15-16H2,1H3,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30)
InChIKeyVXGNTALYWVWFST-UHFFFAOYSA-N
MW877.96 g/mol
LogP9.77
Rot. Bonds16

About 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 91080350) has the molecular formula C51H43N9O6 and a molecular weight of 877.96 g/mol. Its IUPAC name is 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID91080350
Molecular FormulaC51H43N9O6
Molecular Weight877.96 g/mol
Exact Mass877.33
IUPAC Name2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
SMILESCOc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2ncn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22N4O3.C25H21N5O3/c1-31-24-12-10-20(26-27-17-28-30-26)14-25(24)33-15-18-5-4-7-22(13-18)32-16-21-11-9-19-6-2-3-8-23(19)29-21;1-31-24-13-18(25-27-29-30-28-25)9-10-19(24)15-32-21-6-4-7-22(14-21)33-16-20-12-11-17-5-2-3-8-23(17)26-20/h2-14,17H,15-16H2,1H3,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30)
InChIKeyVXGNTALYWVWFST-UHFFFAOYSA-N
XLogP9.77
TPSA177.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.96
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline with MolForge

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Related Compounds

4-[[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methoxy]quinazoline
CID 86578521
2-methyl-4-[[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methoxy]quinazoline
CID 86579001
2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 18727383
2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 18727387
2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 18727388
2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 18727389
2-[[3-[[4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 18727391
2-[[4-[[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 18727397
2-[[4-[[4-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 18727401
2-[[3-[3-(1H-1,2,4-triazol-5-yl)propoxy]phenoxy]methyl]quinoline
CID 20597845
2-[[3-[2-[2-methoxy-4-(1H-1,2,4-triazol-5-yl)phenyl]ethyl]phenoxy]methyl]quinoline
CID 21014265
2-[[3-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 21014270

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (CID 91080350) is 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is COc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(-c2ncn[nH]2)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is VXGNTALYWVWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.C25H21N5O3/c1-31-24-12-10-20(26-27-17-28-30-26)14-25(24)33-15-18-5-4-7-22(13-18)32-16-21-11-9-19-6-2-3-8-23(19)29-21;1-31-24-13-18(25-27-29-30-28-25)9-10-19(24)15-32-21-6-4-7-22(14-21)33-16-20-12-11-17-5-2-3-8-23(17)26-20/h2-14,17H,15-16H2,1H3,(H,27,28,30);2-14H,15-16H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 877.96 g/mol, XLogP of 9.77, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-methoxy-5-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 91080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).