5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

C31H26N4O — CID 57239082

IUPAC5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6ccccn6n5)cc4)cc3)nc2c1
InChIInChI=1S/C31H26N4O/c1-31(2,3)25-17-18-27-26(20-25)32-30(36-27)24-15-11-22(12-16-24)8-7-21-9-13-23(14-10-21)29-33-28-6-4-5-19-35(28)34-29/h4-20H,1-3H3
InChIKeyWAXWFZAIULPXFB-UHFFFAOYSA-N
MW470.58 g/mol
LogP7.67
Rot. Bonds4

About 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 57239082) has the molecular formula C31H26N4O and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
PubChem CID57239082
Molecular FormulaC31H26N4O
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC Name5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6ccccn6n5)cc4)cc3)nc2c1
InChIInChI=1S/C31H26N4O/c1-31(2,3)25-17-18-27-26(20-25)32-30(36-27)24-15-11-22(12-16-24)8-7-21-9-13-23(14-10-21)29-33-28-6-4-5-19-35(28)34-29/h4-20H,1-3H3
InChIKeyWAXWFZAIULPXFB-UHFFFAOYSA-N
XLogP7.67
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 57239082) is 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5nc6ccccn6n5)cc4)cc3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The InChIKey is WAXWFZAIULPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O/c1-31(2,3)25-17-18-27-26(20-25)32-30(36-27)24-15-11-22(12-16-24)8-7-21-9-13-23(14-10-21)29-33-28-6-4-5-19-35(28)34-29/h4-20H,1-3H3.
What are the key properties of 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 470.58 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-[2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 57239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).