4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one

C17H9Cl2IN2O3 — CID 135478451

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2cc(I)ccc2Cl)=NC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H9Cl2IN2O3/c18-11-2-1-9(20)5-10(11)16-21-13(17(23)22-16)3-8-4-14-15(6-12(8)19)25-7-24-14/h1-6H,7H2,(H,21,22,23)
InChIKeyJEDRFGVFDHKAQE-UHFFFAOYSA-N
MW487.08 g/mol
LogP4.24
Rot. Bonds2

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one

4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one (PubChem CID 135478451) has the molecular formula C17H9Cl2IN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one
PubChem CID135478451
Molecular FormulaC17H9Cl2IN2O3
Molecular Weight487.08 g/mol
Exact Mass485.90
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2cc(I)ccc2Cl)=NC1=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H9Cl2IN2O3/c18-11-2-1-9(20)5-10(11)16-21-13(17(23)22-16)3-8-4-14-15(6-12(8)19)25-7-24-14/h1-6H,7H2,(H,21,22,23)
InChIKeyJEDRFGVFDHKAQE-UHFFFAOYSA-N
XLogP4.24
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.08
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

2-(2-chloro-5-iodophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 135539324
2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 135486434
4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867939
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 126397583
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663158
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 1110841

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one (CID 135478451) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one is O=C1NC(c2cc(I)ccc2Cl)=NC1=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one?
The InChIKey is JEDRFGVFDHKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2IN2O3/c18-11-2-1-9(20)5-10(11)16-21-13(17(23)22-16)3-8-4-14-15(6-12(8)19)25-7-24-14/h1-6H,7H2,(H,21,22,23).
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one?
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one has a molecular weight of 487.08 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 135478451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).