5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride

C14H14ClNO2 — CID 13051603

IUPAC5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1onc(-c2ccc(C(C)C)cc2)c1C(=O)Cl
InChIInChI=1S/C14H14ClNO2/c1-8(2)10-4-6-11(7-5-10)13-12(14(15)17)9(3)18-16-13/h4-8H,1-3H3
InChIKeyPYOWXBIRGJKXPJ-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.15
Rot. Bonds3

About 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride

5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 13051603) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID13051603
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1onc(-c2ccc(C(C)C)cc2)c1C(=O)Cl
InChIInChI=1S/C14H14ClNO2/c1-8(2)10-4-6-11(7-5-10)13-12(14(15)17)9(3)18-16-13/h4-8H,1-3H3
InChIKeyPYOWXBIRGJKXPJ-UHFFFAOYSA-N
XLogP4.15
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.15
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
3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 21317239
[5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazol-4-yl]methanol
CID 82128657
5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
CID 82371567
[5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazol-4-yl]methanamine
CID 82128528
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8566416
5-methyl-3-phenyl-N,N-di(propan-2-yl)-1,2-oxazole-4-carboxamide
CID 4525526
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 46232569
3-(4-chlorophenyl)-5-propyl-1,2-oxazole-4-carbonyl chloride
CID 139632551
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride (CID 13051603) is 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride is Cc1onc(-c2ccc(C(C)C)cc2)c1C(=O)Cl.
What is the InChIKey of 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is PYOWXBIRGJKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-8(2)10-4-6-11(7-5-10)13-12(14(15)17)9(3)18-16-13/h4-8H,1-3H3.
What are the key properties of 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride?
5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 263.72 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 13051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).