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

C51H40N10O4 — CID 70389439

IUPAC2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline
SMILESC(=C/c1nn[nH]n1)\c1ccc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/C26H21N5O2.C25H19N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-24-6-3-4-20(16-24)17-32-23-13-8-19(9-14-23)10-15-26-28-30-31-29-26;1-2-7-24-19(4-1)11-12-20(26-24)17-31-22-5-3-6-23(16-22)32-21-13-8-18(9-14-21)10-15-25-27-29-30-28-25/h1-16H,17-18H2,(H,28,29,30,31);1-16H,17H2,(H,27,28,29,30)/b2*15-10+
InChIKeyZTYPSSVYAJKIOP-WFEYDAHMSA-N
MW856.95 g/mol
LogP10.37
Rot. Bonds15

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

2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline (PubChem CID 70389439) has the molecular formula C51H40N10O4 and a molecular weight of 856.95 g/mol. Its IUPAC name is 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline
PubChem CID70389439
Molecular FormulaC51H40N10O4
Molecular Weight856.95 g/mol
Exact Mass856.32
IUPAC Name2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline
SMILESC(=C/c1nn[nH]n1)\c1ccc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIInChI=1S/C26H21N5O2.C25H19N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-24-6-3-4-20(16-24)17-32-23-13-8-19(9-14-23)10-15-26-28-30-31-29-26;1-2-7-24-19(4-1)11-12-20(26-24)17-31-22-5-3-6-23(16-22)32-21-13-8-18(9-14-21)10-15-25-27-29-30-28-25/h1-16H,17-18H2,(H,28,29,30,31);1-16H,17H2,(H,27,28,29,30)/b2*15-10+
InChIKeyZTYPSSVYAJKIOP-WFEYDAHMSA-N
XLogP10.37
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.95
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline (CID 70389439) is 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline is C(=C/c1nn[nH]n1)\c1ccc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc1.C(=C/c1nn[nH]n1)\c1ccc(Oc2cccc(OCc3ccc4ccccc4n3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline?
The InChIKey is ZTYPSSVYAJKIOP-WFEYDAHMSA-N. The full InChI is InChI=1S/C26H21N5O2.C25H19N5O2/c1-2-7-25-21(5-1)11-12-22(27-25)18-33-24-6-3-4-20(16-24)17-32-23-13-8-19(9-14-23)10-15-26-28-30-31-29-26;1-2-7-24-19(4-1)11-12-20(26-24)17-31-22-5-3-6-23(16-22)32-21-13-8-18(9-14-21)10-15-25-27-29-30-28-25/h1-16H,17-18H2,(H,28,29,30,31);1-16H,17H2,(H,27,28,29,30)/b2*15-10+.
What are the key properties of 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline?
2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline has a molecular weight of 856.95 g/mol, XLogP of 10.37, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 70389439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).