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

C20H10Cl3NO3 — CID 3926020

IUPAC4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C20H10Cl3NO3/c21-12-3-1-2-11(8-12)18-7-5-14(26-18)10-17-20(25)27-19(24-17)15-6-4-13(22)9-16(15)23/h1-10H
InChIKeyQUDADVMJYBOWST-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.25
Rot. Bonds3

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

4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 3926020) has the molecular formula C20H10Cl3NO3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID3926020
Molecular FormulaC20H10Cl3NO3
Molecular Weight418.66 g/mol
Exact Mass416.97
IUPAC Name4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C20H10Cl3NO3/c21-12-3-1-2-11(8-12)18-7-5-14(26-18)10-17-20(25)27-19(24-17)15-6-4-13(22)9-16(15)23/h1-10H
InChIKeyQUDADVMJYBOWST-UHFFFAOYSA-N
XLogP6.25
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 3926020) is 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is QUDADVMJYBOWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3NO3/c21-12-3-1-2-11(8-12)18-7-5-14(26-18)10-17-20(25)27-19(24-17)15-6-4-13(22)9-16(15)23/h1-10H.
What are the key properties of 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 418.66 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3926020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).