methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H23Br2N3O6 — CID 126403695

About methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403695) has the molecular formula C26H23Br2N3O6 and a molecular weight of 633.29 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403695
• Molecular Formula: C26H23Br2N3O6
• Molecular Weight: 633.29 g/mol
• Exact Mass: 631.00
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCc3ccc(Br)cc3Br)C2=O)o1
• InChI: InChI=1S/C26H23Br2N3O6/c1-30(2)18-7-5-15(23(12-18)36-14-16-4-6-17(27)11-20(16)28)10-21-24(32)31(26(34)29-21)13-19-8-9-22(37-19)25(33)35-3/h4-12H,13-14H2,1-3H3,(H,29,34)/b21-10-
• InChIKey: IBKZSUDTRJGUDY-FBHDLOMBSA-N
• XLogP: 5.33
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.29
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403695) is methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCc3ccc(Br)cc3Br)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is IBKZSUDTRJGUDY-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H23Br2N3O6/c1-30(2)18-7-5-15(23(12-18)36-14-16-4-6-17(27)11-20(16)28)10-21-24(32)31(26(34)29-21)13-19-8-9-22(37-19)25(33)35-3/h4-12H,13-14H2,1-3H3,(H,29,34)/b21-10-.

What are the key properties of methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 633.29 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-4-(dimethylamino)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).