4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole

C26H18N6O2 — CID 67922330

IUPAC4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
SMILESC(=Cc1ccc2ccccc2n1)c1cccc(OCc2cccc3oc(-c4nn[nH]n4)nc23)c1
InChIInChI=1S/C26H18N6O2/c1-2-9-22-18(6-1)12-14-20(27-22)13-11-17-5-3-8-21(15-17)33-16-19-7-4-10-23-24(19)28-26(34-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32)
InChIKeyNENLOJGFDOYPGU-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.31
Rot. Bonds6

About 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole

4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole (PubChem CID 67922330) has the molecular formula C26H18N6O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
PubChem CID67922330
Molecular FormulaC26H18N6O2
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Name4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
SMILESC(=Cc1ccc2ccccc2n1)c1cccc(OCc2cccc3oc(-c4nn[nH]n4)nc23)c1
InChIInChI=1S/C26H18N6O2/c1-2-9-22-18(6-1)12-14-20(27-22)13-11-17-5-3-8-21(15-17)33-16-19-7-4-10-23-24(19)28-26(34-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32)
InChIKeyNENLOJGFDOYPGU-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole (CID 67922330) is 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole is C(=Cc1ccc2ccccc2n1)c1cccc(OCc2cccc3oc(-c4nn[nH]n4)nc23)c1.
What is the InChIKey of 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
The InChIKey is NENLOJGFDOYPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O2/c1-2-9-22-18(6-1)12-14-20(27-22)13-11-17-5-3-8-21(15-17)33-16-19-7-4-10-23-24(19)28-26(34-23)25-29-31-32-30-25/h1-15H,16H2,(H,29,30,31,32).
What are the key properties of 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole?
4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-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 4-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 67922330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).