5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole

C17H16ClNO — CID 58331706

IUPAC5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
SMILESCC(C)(C)c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H16ClNO/c1-17(2,3)12-6-9-15-14(10-12)16(20-19-15)11-4-7-13(18)8-5-11/h4-10H,1-3H3
InChIKeyWKUITXLYNWNNCZ-UHFFFAOYSA-N
MW285.77 g/mol
LogP5.45
Rot. Bonds1

About 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole

5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole (PubChem CID 58331706) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
PubChem CID58331706
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
SMILESCC(C)(C)c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H16ClNO/c1-17(2,3)12-6-9-15-14(10-12)16(20-19-15)11-4-7-13(18)8-5-11/h4-10H,1-3H3
InChIKeyWKUITXLYNWNNCZ-UHFFFAOYSA-N
XLogP5.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.77
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
CID 18874666
5-chloro-3-(3-chloro-4-methoxyphenyl)-2,1-benzoxazole
CID 15592237
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108
methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
CID 945358
3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
CID 2765354
3,5-diphenyl-2,1-benzoxazole
CID 15446367
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole
CID 73053293
3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880464
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
2-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-8-methylquinoline-4-carboxylic acid
CID 18874811

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole (CID 58331706) is 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole is CC(C)(C)c1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole?
The InChIKey is WKUITXLYNWNNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-17(2,3)12-6-9-15-14(10-12)16(20-19-15)11-4-7-13(18)8-5-11/h4-10H,1-3H3.
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole?
5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole has a molecular weight of 285.77 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole is sourced from PubChem (CID 58331706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).