2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline

C52H42N10O4 — CID 70096592

IUPAC2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
SMILESC(=Cc1nn[nH]n1)c1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc1.C(=Cc1nn[nH]n1)c1cccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/2C26H21N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-23-13-8-20(9-14-23)17-32-24-6-3-4-19(16-24)10-15-26-28-30-31-29-26;1-2-4-25-21(3-1)10-11-22(27-25)18-33-24-14-7-20(8-15-24)17-32-23-12-5-19(6-13-23)9-16-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31)
InChIKeyGEKSXFSQTJPUKU-UHFFFAOYSA-N
MW870.97 g/mol
LogP10.15
Rot. Bonds16

About 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline

2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 70096592) has the molecular formula C52H42N10O4 and a molecular weight of 870.97 g/mol. Its IUPAC name is 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
PubChem CID70096592
Molecular FormulaC52H42N10O4
Molecular Weight870.97 g/mol
Exact Mass870.34
IUPAC Name2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
SMILESC(=Cc1nn[nH]n1)c1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc1.C(=Cc1nn[nH]n1)c1cccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/2C26H21N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-23-13-8-20(9-14-23)17-32-24-6-3-4-19(16-24)10-15-26-28-30-31-29-26;1-2-4-25-21(3-1)10-11-22(27-25)18-33-24-14-7-20(8-15-24)17-32-23-12-5-19(6-13-23)9-16-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31)
InChIKeyGEKSXFSQTJPUKU-UHFFFAOYSA-N
XLogP10.15
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline (CID 70096592) is 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline is C(=Cc1nn[nH]n1)c1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc1.C(=Cc1nn[nH]n1)c1cccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
The InChIKey is GEKSXFSQTJPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-23-13-8-20(9-14-23)17-32-24-6-3-4-19(16-24)10-15-26-28-30-31-29-26;1-2-4-25-21(3-1)10-11-22(27-25)18-33-24-14-7-20(8-15-24)17-32-23-12-5-19(6-13-23)9-16-26-28-30-31-29-26/h2*1-16H,17-18H2,(H,28,29,30,31).
What are the key properties of 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline?
2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 870.97 g/mol, XLogP of 10.15, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[4-[2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 70096592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).