5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol

C32H47NO2 — CID 159813342

IUPAC5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C3CC3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H25NO.C14H22O/c1-17(2,3)12-9-13(18(4,5)6)15-14(10-12)19-16(20-15)11-7-8-11;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h9-11H,7-8H2,1-6H3;7-9,15H,1-6H3
InChIKeyNLHQKQBPEJNMCR-UHFFFAOYSA-N
MW477.73 g/mol
LogP9.29
Rot. Bonds1

About 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol

5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol (PubChem CID 159813342) has the molecular formula C32H47NO2 and a molecular weight of 477.73 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol.

Molecular Properties

Compound Name5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol
PubChem CID159813342
Molecular FormulaC32H47NO2
Molecular Weight477.73 g/mol
Exact Mass477.36
IUPAC Name5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C3CC3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H25NO.C14H22O/c1-17(2,3)12-9-13(18(4,5)6)15-14(10-12)19-16(20-15)11-7-8-11;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h9-11H,7-8H2,1-6H3;7-9,15H,1-6H3
InChIKeyNLHQKQBPEJNMCR-UHFFFAOYSA-N
XLogP9.29
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-2-cyclopropyl-1,3-benzoxazol-5-amine
CID 82231334
5-bromo-7-tert-butyl-2-cyclopropyl-1,3-benzoxazole
CID 82233932
7-tert-butyl-2-cyclohexyl-1,3-benzoxazol-5-amine
CID 94979355
3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole
CID 159379505
5,7-ditert-butyl-2-chloro-1,3-benzoxazole
CID 63488344
(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol
CID 139136989
2-cyclopropyl-5,7-difluoro-1,3-benzoxazole
CID 82230076
1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
CID 82230704
1-(5-bromo-2-cyclopropyl-1,3-benzoxazol-7-yl)ethanone
CID 82233643
6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
CID 126655784
5,7-ditert-butyl-2-(2-morpholin-4-ylethyl)-1,3-benzoxazole
CID 177445212
1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]ethanone
CID 134372080

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol?
The IUPAC name of 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol (CID 159813342) is 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol.
What is the SMILES notation for 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol?
The canonical SMILES for 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol is CC(C)(C)c1cc(C(C)(C)C)c2oc(C3CC3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.
What is the InChIKey of 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol?
The InChIKey is NLHQKQBPEJNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO.C14H22O/c1-17(2,3)12-9-13(18(4,5)6)15-14(10-12)19-16(20-15)11-7-8-11;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h9-11H,7-8H2,1-6H3;7-9,15H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol?
5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol has a molecular weight of 477.73 g/mol, XLogP of 9.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol is sourced from PubChem (CID 159813342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).