4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C16H9Cl2NO2 — CID 2726243

IUPAC4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H9Cl2NO2/c17-13-7-4-8-14(18)11(13)9-12-15(19-21-16(12)20)10-5-2-1-3-6-10/h1-9H
InChIKeyHUKLZPWEPCNLIB-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.34
Rot. Bonds2

About 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2726243) has the molecular formula C16H9Cl2NO2 and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2726243
Molecular FormulaC16H9Cl2NO2
Molecular Weight318.16 g/mol
Exact Mass317.00
IUPAC Name4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H9Cl2NO2/c17-13-7-4-8-14(18)11(13)9-12-15(19-21-16(12)20)10-5-2-1-3-6-10/h1-9H
InChIKeyHUKLZPWEPCNLIB-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 2726243) is 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HUKLZPWEPCNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2/c17-13-7-4-8-14(18)11(13)9-12-15(19-21-16(12)20)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-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 4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).