2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole

C18H16BrNO3 — CID 46089076

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc4c(cc3Br)OCO4)nc2c1
InChIInChI=1S/C18H16BrNO3/c1-18(2,3)10-4-5-14-13(6-10)20-17(23-14)11-7-15-16(8-12(11)19)22-9-21-15/h4-8H,9H2,1-3H3
InChIKeyKHYAGLIYFYXXRN-UHFFFAOYSA-N
MW374.23 g/mol
LogP5.28
Rot. Bonds1

About 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole

2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole (PubChem CID 46089076) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
PubChem CID46089076
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc4c(cc3Br)OCO4)nc2c1
InChIInChI=1S/C18H16BrNO3/c1-18(2,3)10-4-5-14-13(6-10)20-17(23-14)11-7-15-16(8-12(11)19)22-9-21-15/h4-8H,9H2,1-3H3
InChIKeyKHYAGLIYFYXXRN-UHFFFAOYSA-N
XLogP5.28
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.23
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole (CID 46089076) is 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3cc4c(cc3Br)OCO4)nc2c1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole?
The InChIKey is KHYAGLIYFYXXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-18(2,3)10-4-5-14-13(6-10)20-17(23-14)11-7-15-16(8-12(11)19)22-9-21-15/h4-8H,9H2,1-3H3.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole?
2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole has a molecular weight of 374.23 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole is sourced from PubChem (CID 46089076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).