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

C27H22ClN5O — CID 19808987

IUPAC2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
SMILESC(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(/C=C/c2nn[nH]n2)cc1.Cl
InChIInChI=1S/C27H21N5O.ClH/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;/h1-18H,19H2,(H,29,30,31,32);1H/b13-12+,17-14+;
InChIKeyVXXGCZICSNUTJV-LCLOFOHASA-N
MW467.96 g/mol
LogP6.09
Rot. Bonds7

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

2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride (PubChem CID 19808987) has the molecular formula C27H22ClN5O and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
PubChem CID19808987
Molecular FormulaC27H22ClN5O
Molecular Weight467.96 g/mol
Exact Mass467.15
IUPAC Name2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
SMILESC(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(/C=C/c2nn[nH]n2)cc1.Cl
InChIInChI=1S/C27H21N5O.ClH/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;/h1-18H,19H2,(H,29,30,31,32);1H/b13-12+,17-14+;
InChIKeyVXXGCZICSNUTJV-LCLOFOHASA-N
XLogP6.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19827145
6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 19994759
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
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
2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 18727392
2-[[3-[1-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808918
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile
CID 14842363
2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline
CID 14750519

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride?
The IUPAC name of 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride (CID 19808987) is 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride.
What is the SMILES notation for 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride?
The canonical SMILES for 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride is C(=C/c1cccc(OCc2ccc3ccccc3n2)c1)\c1ccc(/C=C/c2nn[nH]n2)cc1.Cl.
What is the InChIKey of 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride?
The InChIKey is VXXGCZICSNUTJV-LCLOFOHASA-N. The full InChI is InChI=1S/C27H21N5O.ClH/c1-2-7-26-23(5-1)15-16-24(28-26)19-33-25-6-3-4-22(18-25)13-12-20-8-10-21(11-9-20)14-17-27-29-31-32-30-27;/h1-18H,19H2,(H,29,30,31,32);1H/b13-12+,17-14+;.
What are the key properties of 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride?
2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride has a molecular weight of 467.96 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride is sourced from PubChem (CID 19808987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).