3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride

C13H12ClNO2 — CID 21317239

IUPAC3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)c1onc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C13H12ClNO2/c1-8(2)12-10(13(14)16)11(15-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyOQHCHBRIMJZIOK-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.84
Rot. Bonds3

About 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride

3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride (PubChem CID 21317239) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
PubChem CID21317239
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)c1onc(-c2ccccc2)c1C(=O)Cl
InChIInChI=1S/C13H12ClNO2/c1-8(2)12-10(13(14)16)11(15-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyOQHCHBRIMJZIOK-UHFFFAOYSA-N
XLogP3.84
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.84
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-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 118060324
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
5-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 13051603
5-methyl-3-phenyl-N,N-di(propan-2-yl)-1,2-oxazole-4-carboxamide
CID 4525526
5-[(1S)-1-hydroxyethyl]-N-methyl-3-phenyl-N-propyl-1,2-oxazole-4-carboxamide
CID 100632561
1-(3-phenyl-4-propan-2-yl-1,2-oxazol-5-yl)ethanamine
CID 83850381
[5-[(1S)-1-hydroxyethyl]-3-phenyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 100632764
3-(5-chlorothiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454708
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243
3-(4-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carboxylic acid
CID 124878175

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride (CID 21317239) is 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride is CC(C)c1onc(-c2ccccc2)c1C(=O)Cl.
What is the InChIKey of 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is OQHCHBRIMJZIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8(2)12-10(13(14)16)11(15-17-12)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride?
3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 249.70 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 21317239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).