(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C22H20FIN2O4 — CID 126076458

IUPAC(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC
InChIInChI=1S/C22H20FIN2O4/c1-3-9-30-20-17(24)10-14(12-19(20)29-4-2)11-18-21(27)26(22(28)25-18)13-15-7-5-6-8-16(15)23/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-11+
InChIKeyXJXZHIYUPZRVKN-WOJGMQOQSA-N
MW522.31 g/mol
LogP4.49
Rot. Bonds8

About (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126076458) has the molecular formula C22H20FIN2O4 and a molecular weight of 522.31 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID126076458
Molecular FormulaC22H20FIN2O4
Molecular Weight522.31 g/mol
Exact Mass522.05
IUPAC Name(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC
InChIInChI=1S/C22H20FIN2O4/c1-3-9-30-20-17(24)10-14(12-19(20)29-4-2)11-18-21(27)26(22(28)25-18)13-15-7-5-6-8-16(15)23/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-11+
InChIKeyXJXZHIYUPZRVKN-WOJGMQOQSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126088625
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1306586
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126252247
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126152278
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126025086
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027202
(5E)-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103849
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126109679
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126111153
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 73380585

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126076458) is (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is C=CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is XJXZHIYUPZRVKN-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20FIN2O4/c1-3-9-30-20-17(24)10-14(12-19(20)29-4-2)11-18-21(27)26(22(28)25-18)13-15-7-5-6-8-16(15)23/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,28)/b18-11+.
What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 522.31 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126076458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).