(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C21H18BrIN2O4 — CID 126140970

About (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126140970) has the molecular formula C21H18BrIN2O4 and a molecular weight of 569.19 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
• PubChem CID: 126140970
• Molecular Formula: C21H18BrIN2O4
• Molecular Weight: 569.19 g/mol
• Exact Mass: 567.95
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
• SMILES: C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C21H18BrIN2O4/c1-3-8-25-20(26)17(24-21(25)27)10-14-9-16(23)19(18(11-14)28-2)29-12-13-4-6-15(22)7-5-13/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)/b17-10+
• InChIKey: XBVAXUJRFINGOO-LICLKQGHSA-N
• XLogP: 4.72
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.19
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126140970) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?

The InChIKey is XBVAXUJRFINGOO-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18BrIN2O4/c1-3-8-25-20(26)17(24-21(25)27)10-14-9-16(23)19(18(11-14)28-2)29-12-13-4-6-15(22)7-5-13/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)/b17-10+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 569.19 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126140970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).