2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline

C26H20N4O — CID 18727392

IUPAC2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(-c2ncn[nH]2)c1)\c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20N4O/c1-2-7-25-21(5-1)12-13-23(29-25)17-31-24-14-10-19(11-15-24)8-9-20-4-3-6-22(16-20)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b9-8+
InChIKeyXWFAJSWTSRKMNI-CMDGGOBGSA-N
MW404.47 g/mol
LogP5.77
Rot. Bonds6

About 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline

2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 18727392) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID18727392
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/c1cccc(-c2ncn[nH]2)c1)\c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H20N4O/c1-2-7-25-21(5-1)12-13-23(29-25)17-31-24-14-10-19(11-15-24)8-9-20-4-3-6-22(16-20)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b9-8+
InChIKeyXWFAJSWTSRKMNI-CMDGGOBGSA-N
XLogP5.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
CID 19808987
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
methane;2-[[4-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 161499373
2-[[4-[[4-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 21014285
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19827145
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
6-(quinolin-2-ylmethoxy)naphthalene-2-carbonitrile
CID 23224654
2-[3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 54238934
3-(1H-1,2,4-triazol-5-yl)benzaldehyde
CID 57474703
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 18727392) is 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1cccc(-c2ncn[nH]2)c1)\c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is XWFAJSWTSRKMNI-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H20N4O/c1-2-7-25-21(5-1)12-13-23(29-25)17-31-24-14-10-19(11-15-24)8-9-20-4-3-6-22(16-20)26-27-18-28-30-26/h1-16,18H,17H2,(H,27,28,30)/b9-8+.
What are the key properties of 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 404.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 18727392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).