2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one

C14H6ClI2NO3 — CID 3095638

IUPAC2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccc(I)o1
InChIInChI=1S/C14H6ClI2NO3/c15-10-3-1-7(16)5-9(10)13-18-11(14(19)21-13)6-8-2-4-12(17)20-8/h1-6H
InChIKeyZQJHIRGNJXRYMV-UHFFFAOYSA-N
MW525.47 g/mol
LogP4.49
Rot. Bonds2

About 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one

2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 3095638) has the molecular formula C14H6ClI2NO3 and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID3095638
Molecular FormulaC14H6ClI2NO3
Molecular Weight525.47 g/mol
Exact Mass524.81
IUPAC Name2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccc(I)o1
InChIInChI=1S/C14H6ClI2NO3/c15-10-3-1-7(16)5-9(10)13-18-11(14(19)21-13)6-8-2-4-12(17)20-8/h1-6H
InChIKeyZQJHIRGNJXRYMV-UHFFFAOYSA-N
XLogP4.49
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 1126451
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 3357528
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19673596
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
(4Z)-2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 5441061
2-(2-fluorophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1361777
2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1103695
(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670849
4-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3109212
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one (CID 3095638) is 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccc(I)o1.
What is the InChIKey of 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZQJHIRGNJXRYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClI2NO3/c15-10-3-1-7(16)5-9(10)13-18-11(14(19)21-13)6-8-2-4-12(17)20-8/h1-6H.
What are the key properties of 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 525.47 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3095638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).