3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride

C13H11Cl2NO2 — CID 139632562

IUPAC3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)c1onc(-c2ccc(Cl)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11Cl2NO2/c1-7(2)12-10(13(15)17)11(16-18-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyWRGXSJWITXZMRD-UHFFFAOYSA-N
MW284.14 g/mol
LogP4.50
Rot. Bonds3

About 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride

3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride (PubChem CID 139632562) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
PubChem CID139632562
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)c1onc(-c2ccc(Cl)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11Cl2NO2/c1-7(2)12-10(13(15)17)11(16-18-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyWRGXSJWITXZMRD-UHFFFAOYSA-N
XLogP4.50
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.50
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-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 21317239
5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 13051603
3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 118060324
3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
CID 139632551
3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162798382
5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carbonyl chloride
CID 10314323
1-[4-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 124877442
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243
3-(4-chlorophenyl)-N-cyclohexyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 163091019
3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162793272

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride (CID 139632562) is 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride is CC(C)c1onc(-c2ccc(Cl)cc2)c1C(=O)Cl.
What is the InChIKey of 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is WRGXSJWITXZMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-7(2)12-10(13(15)17)11(16-18-12)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 284.14 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 139632562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).