1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one

C14H12ClNO2 — CID 11032674

IUPAC1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one
SMILESC=CCC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C14H12ClNO2/c1-3-6-12(17)13-9(2)18-16-14(13)10-7-4-5-8-11(10)15/h3-5,7-8H,1,6H2,2H3
InChIKeyQWOSUUBIYNWPOZ-UHFFFAOYSA-N
MW261.71 g/mol
LogP4.06
Rot. Bonds4

About 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one

1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one (PubChem CID 11032674) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one
PubChem CID11032674
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one
SMILESC=CCC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C14H12ClNO2/c1-3-6-12(17)13-9(2)18-16-14(13)10-7-4-5-8-11(10)15/h3-5,7-8H,1,6H2,2H3
InChIKeyQWOSUUBIYNWPOZ-UHFFFAOYSA-N
XLogP4.06
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
N,N-dibenzyl-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4651566
3-(2-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 110886583
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N'-(furan-2-carbonyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9366641
3-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803491
3-(2-chlorophenyl)-5-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-4-carboxamide
CID 112817008

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one (CID 11032674) is 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one is C=CCC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one?
The InChIKey is QWOSUUBIYNWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-3-6-12(17)13-9(2)18-16-14(13)10-7-4-5-8-11(10)15/h3-5,7-8H,1,6H2,2H3.
What are the key properties of 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one?
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one has a molecular weight of 261.71 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one is sourced from PubChem (CID 11032674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).