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

C16H9Cl2NO2 — CID 171131858

IUPAC3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2NO2/c17-12-5-1-10(2-6-12)9-14-15(19-21-16(14)20)11-3-7-13(18)8-4-11/h1-9H
InChIKeyKNKYTZNUYODJGI-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.34
Rot. Bonds2

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

3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 171131858) has the molecular formula C16H9Cl2NO2 and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID171131858
Molecular FormulaC16H9Cl2NO2
Molecular Weight318.16 g/mol
Exact Mass317.00
IUPAC Name3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H9Cl2NO2/c17-12-5-1-10(2-6-12)9-14-15(19-21-16(14)20)11-3-7-13(18)8-4-11/h1-9H
InChIKeyKNKYTZNUYODJGI-UHFFFAOYSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
(4Z)-3-phenyl-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 5293695

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one (CID 171131858) is 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is KNKYTZNUYODJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2/c17-12-5-1-10(2-6-12)9-14-15(19-21-16(14)20)11-3-7-13(18)8-4-11/h1-9H.
What are the key properties of 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one?
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 318.16 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 171131858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).