4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one

C13H14ClNO2 — CID 24982811

IUPAC4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
SMILESCC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C13H14ClNO2/c1-9(16)2-7-12-8-13(15-17-12)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyUAAMHNNERUJRFV-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.20
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one

4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one (PubChem CID 24982811) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
PubChem CID24982811
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
SMILESCC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C13H14ClNO2/c1-9(16)2-7-12-8-13(15-17-12)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3
InChIKeyUAAMHNNERUJRFV-UHFFFAOYSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-N-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 76328450
Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
3-(4-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 606879
(1Z)-1-(4-chlorophenyl)-1-hydroxyimino-propan-2-one
CID 9574710
6-[(E)-1-(4-chlorophenyl)ethylideneamino]oxyhexanoic acid
CID 12385431
3-(4-Chlorophenyl)-5-(fluoromethyl)-4,5-dihydro-1,2-oxazole
CID 102340043
Ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
CID 162417702
3-(2-Chloro-phenyl)-isoxazol-4-one
CID 11030712
3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 11557390
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-one
CID 12708131
3-(4-Chlorophenyl)-5-cyclohexyl-4,5-dihydroisoxazole
CID 368750
5-Butyl-3-(4-chlorophenyl)-4,5-dihydroisoxazole
CID 368755

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one (CID 24982811) is 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one is CC(=O)CCC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one?
The InChIKey is UAAMHNNERUJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9(16)2-7-12-8-13(15-17-12)10-3-5-11(14)6-4-10/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one?
4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 251.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 24982811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).