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

C13H11Cl2NO2 — CID 139632551

IUPAC3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
SMILESCCCc1onc(-c2ccc(Cl)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11Cl2NO2/c1-2-3-10-11(13(15)17)12(16-18-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3
InChIKeyANBRNHDASUAKKA-UHFFFAOYSA-N
MW284.14 g/mol
LogP4.33
Rot. Bonds4

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

3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 139632551) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
PubChem CID139632551
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
SMILESCCCc1onc(-c2ccc(Cl)cc2)c1C(=O)Cl
InChIInChI=1S/C13H11Cl2NO2/c1-2-3-10-11(13(15)17)12(16-18-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3
InChIKeyANBRNHDASUAKKA-UHFFFAOYSA-N
XLogP4.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.33
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-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562
5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carbonyl chloride
CID 10314323
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
2-[3-(4-chlorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207565
5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 13051603
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
[3-(4-chlorophenyl)-4-ethyl-1,2-oxazol-5-yl]methanamine
CID 83850903
1-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
CID 67362402
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
CID 70979947
3-(furan-2-yl)-5-propyl-1,2-oxazole-4-carboxylic acid
CID 165454721
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride (CID 139632551) is 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride is CCCc1onc(-c2ccc(Cl)cc2)c1C(=O)Cl.
What is the InChIKey of 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is ANBRNHDASUAKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c1-2-3-10-11(13(15)17)12(16-18-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride?
3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 284.14 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 139632551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).