(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one

C21H11ClF3IN2O2 — CID 135620065

IUPAC(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one
SMILESO=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H11ClF3IN2O2/c22-16-6-4-13(26)9-15(16)19-27-17(20(29)28-19)10-14-5-7-18(30-14)11-2-1-3-12(8-11)21(23,24)25/h1-10H,(H,27,28,29)/b17-10+
InChIKeyNKLJJLORQOGFGP-LICLKQGHSA-N
MW542.68 g/mol
LogP6.14
Rot. Bonds3

About (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one

(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one (PubChem CID 135620065) has the molecular formula C21H11ClF3IN2O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one
PubChem CID135620065
Molecular FormulaC21H11ClF3IN2O2
Molecular Weight542.68 g/mol
Exact Mass541.95
IUPAC Name(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one
SMILESO=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H11ClF3IN2O2/c22-16-6-4-13(26)9-15(16)19-27-17(20(29)28-19)10-14-5-7-18(30-14)11-2-1-3-12(8-11)21(23,24)25/h1-10H,(H,27,28,29)/b17-10+
InChIKeyNKLJJLORQOGFGP-LICLKQGHSA-N
XLogP6.14
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one (CID 135620065) is (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one is O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one?
The InChIKey is NKLJJLORQOGFGP-LICLKQGHSA-N. The full InChI is InChI=1S/C21H11ClF3IN2O2/c22-16-6-4-13(26)9-15(16)19-27-17(20(29)28-19)10-14-5-7-18(30-14)11-2-1-3-12(8-11)21(23,24)25/h1-10H,(H,27,28,29)/b17-10+.
What are the key properties of (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one?
(4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one has a molecular weight of 542.68 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 135620065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).