6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole

C26H18N6O2 — CID 19994759

IUPAC6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
SMILESC(=C/c1ccc2nc(-c3nn[nH]n3)oc2c1)\c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H18N6O2/c1-2-7-22-19(5-1)11-12-20(27-22)16-33-21-6-3-4-17(14-21)8-9-18-10-13-23-24(15-18)34-26(28-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32)/b9-8+
InChIKeyDTHOUPGDUGPFKH-CMDGGOBGSA-N
MW446.47 g/mol
LogP5.31
Rot. Bonds6

About 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole

6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole (PubChem CID 19994759) has the molecular formula C26H18N6O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
PubChem CID19994759
Molecular FormulaC26H18N6O2
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Name6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
SMILESC(=C/c1ccc2nc(-c3nn[nH]n3)oc2c1)\c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H18N6O2/c1-2-7-22-19(5-1)11-12-20(27-22)16-33-21-6-3-4-17(14-21)8-9-18-10-13-23-24(15-18)34-26(28-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32)/b9-8+
InChIKeyDTHOUPGDUGPFKH-CMDGGOBGSA-N
XLogP5.31
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
CID 19808987
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 67922330
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19827145
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
2-[[3-[1-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808918
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
4-oxo-7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]chromene-2-carbonitrile
CID 14842363
ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate
CID 57231763
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
CID 10293984

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole (CID 19994759) is 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole is C(=C/c1ccc2nc(-c3nn[nH]n3)oc2c1)\c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The InChIKey is DTHOUPGDUGPFKH-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H18N6O2/c1-2-7-22-19(5-1)11-12-20(27-22)16-33-21-6-3-4-17(14-21)8-9-18-10-13-23-24(15-18)34-26(28-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32)/b9-8+.
What are the key properties of 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole has a molecular weight of 446.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 19994759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).