(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one

C12H10ClNO2 — CID 108936344

IUPAC(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C/c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C12H10ClNO2/c1-2-11-14-10(12(15)16-11)7-8-4-3-5-9(13)6-8/h3-7H,2H2,1H3/b10-7+
InChIKeyWAVWIUPGZWFJFD-JXMROGBWSA-N
MW235.67 g/mol
LogP3.05
Rot. Bonds2

About (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one

(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one (PubChem CID 108936344) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
PubChem CID108936344
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one
SMILESCCC1=N/C(=C/c2cccc(Cl)c2)C(=O)O1
InChIInChI=1S/C12H10ClNO2/c1-2-11-14-10(12(15)16-11)7-8-4-3-5-9(13)6-8/h3-7H,2H2,1H3/b10-7+
InChIKeyWAVWIUPGZWFJFD-JXMROGBWSA-N
XLogP3.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093059
(4Z)-2-ethyl-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936008
4-[(3-chlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 4015781
4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one (CID 108936344) is (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one is CCC1=N/C(=C/c2cccc(Cl)c2)C(=O)O1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one?
The InChIKey is WAVWIUPGZWFJFD-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-2-11-14-10(12(15)16-11)7-8-4-3-5-9(13)6-8/h3-7H,2H2,1H3/b10-7+.
What are the key properties of (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one?
(4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one has a molecular weight of 235.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)methylidene]-2-ethyl-1,3-oxazol-5-one is sourced from PubChem (CID 108936344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).