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

C21H17BrCl2N2O4 — CID 126144447

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

(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126144447) has the molecular formula C21H17BrCl2N2O4 and a molecular weight of 512.19 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
• PubChem CID: 126144447
• Molecular Formula: C21H17BrCl2N2O4
• Molecular Weight: 512.19 g/mol
• Exact Mass: 509.97
• IUPAC Name: (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
• SMILES: C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C1=O
• InChI: InChI=1S/C21H17BrCl2N2O4/c1-3-6-26-20(27)17(25-21(26)28)8-13-9-18(29-2)19(10-14(13)22)30-11-12-4-5-15(23)16(24)7-12/h3-5,7-10H,1,6,11H2,2H3,(H,25,28)/b17-8+
• InChIKey: YKQDLYSKSAKIEW-CAOOACKPSA-N
• XLogP: 5.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.19
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126144447) is (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C1=O.

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

The InChIKey is YKQDLYSKSAKIEW-CAOOACKPSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O4/c1-3-6-26-20(27)17(25-21(26)28)8-13-9-18(29-2)19(10-14(13)22)30-11-12-4-5-15(23)16(24)7-12/h3-5,7-10H,1,6,11H2,2H3,(H,25,28)/b17-8+.

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

(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 512.19 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126144447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).