3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride

C14H14ClNO2 — CID 82371280

IUPAC3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Cl)on2)cc1
InChIInChI=1S/C14H14ClNO2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(15)17)18-16-11/h4-8H,1-3H3
InChIKeyZVUBEKWPIQKKRR-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.02
Rot. Bonds2

About 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride

3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride (PubChem CID 82371280) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride
PubChem CID82371280
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)Cl)on2)cc1
InChIInChI=1S/C14H14ClNO2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(15)17)18-16-11/h4-8H,1-3H3
InChIKeyZVUBEKWPIQKKRR-UHFFFAOYSA-N
XLogP4.02
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-(3-bromophenyl)-1,2-oxazole-5-carbonyl chloride
CID 82371429
3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585
N-(1-amino-2-methylpropan-2-yl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 119522065
(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid;(2S)-2-[[3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 44533263
3-pyridin-2-yl-1,2-oxazole-5-carbonyl chloride
CID 82371405
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
3-(4-tert-butylphenyl)-N-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-1,2-oxazole-5-carboxamide
CID 21456760
3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112539
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazol-5-amine
CID 117321318

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride (CID 82371280) is 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride is CC(C)(C)c1ccc(-c2cc(C(=O)Cl)on2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride?
The InChIKey is ZVUBEKWPIQKKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(15)17)18-16-11/h4-8H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride?
3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride has a molecular weight of 263.72 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 82371280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).