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

C26H21N5O2 — CID 19808909

IUPAC2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(OCc2nn[nH]n2)cc1
InChIInChI=1S/C26H21N5O2/c1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h1-16H,17-18H2,(H,28,29,30,31)/b9-8+
InChIKeyZRBJSATXAIQBQG-CMDGGOBGSA-N
MW435.49 g/mol
LogP5.08
Rot. Bonds8

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

2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 19808909) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID19808909
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(OCc2nn[nH]n2)cc1
InChIInChI=1S/C26H21N5O2/c1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h1-16H,17-18H2,(H,28,29,30,31)/b9-8+
InChIKeyZRBJSATXAIQBQG-CMDGGOBGSA-N
XLogP5.08
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19827145
2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
CID 19808987
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 19994759
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[3-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 19856213
2-[[2-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 22616039
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 18727392

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 19808909) is 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(OCc2nn[nH]n2)cc1.
What is the InChIKey of 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is ZRBJSATXAIQBQG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-2-7-25-21(5-1)12-13-22(27-25)17-32-24-6-3-4-20(16-24)9-8-19-10-14-23(15-11-19)33-18-26-28-30-31-29-26/h1-16H,17-18H2,(H,28,29,30,31)/b9-8+.
What are the key properties of 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 435.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 19808909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).