2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol

C19H26BrNO2 — CID 174427136

IUPAC2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(Br)c1coc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1
InChIInChI=1S/C19H26BrNO2/c1-11(20)15-10-23-17(21-15)13-8-12(18(2,3)4)9-14(16(13)22)19(5,6)7/h8-11,22H,1-7H3
InChIKeyOCLKJIZEPWWEHN-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.10
Rot. Bonds2

About 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol

2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol (PubChem CID 174427136) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol
PubChem CID174427136
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol
SMILESCC(Br)c1coc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1
InChIInChI=1S/C19H26BrNO2/c1-11(20)15-10-23-17(21-15)13-8-12(18(2,3)4)9-14(16(13)22)19(5,6)7/h8-11,22H,1-7H3
InChIKeyOCLKJIZEPWWEHN-UHFFFAOYSA-N
XLogP6.10
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-oxazole-4-carboxylate
CID 150648476
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-[5-[(2-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 135981466
2-[4-bromo-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 139269892
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
CID 135046337
CID 135046337
CID 158661910
CID 158661910
2,4-ditert-butyl-6-[6-(2-fluorophenyl)-2-pyridinyl]phenol
CID 136790275
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
CID 10405622
3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
CID 10022785

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol (CID 174427136) is 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol is CC(Br)c1coc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1.
What is the InChIKey of 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol?
The InChIKey is OCLKJIZEPWWEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c1-11(20)15-10-23-17(21-15)13-8-12(18(2,3)4)9-14(16(13)22)19(5,6)7/h8-11,22H,1-7H3.
What are the key properties of 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol?
2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol has a molecular weight of 380.33 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)-1,3-oxazol-2-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 174427136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).