methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H21Cl2IN2O7 — CID 126407031

About methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126407031) has the molecular formula C26H21Cl2IN2O7 and a molecular weight of 671.27 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126407031
• Molecular Formula: C26H21Cl2IN2O7
• Molecular Weight: 671.27 g/mol
• Exact Mass: 669.98
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H21Cl2IN2O7/c1-3-36-22-10-14(8-19(29)23(22)37-13-15-4-5-16(27)11-18(15)28)9-20-24(32)31(26(34)30-20)12-17-6-7-21(38-17)25(33)35-2/h4-11H,3,12-13H2,1-2H3,(H,30,34)/b20-9-
• InChIKey: WGYNJOHYLINUKR-UKWGHVSLSA-N
• XLogP: 6.05
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.27
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126407031) is methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is WGYNJOHYLINUKR-UKWGHVSLSA-N. The full InChI is InChI=1S/C26H21Cl2IN2O7/c1-3-36-22-10-14(8-19(29)23(22)37-13-15-4-5-16(27)11-18(15)28)9-20-24(32)31(26(34)30-20)12-17-6-7-21(38-17)25(33)35-2/h4-11H,3,12-13H2,1-2H3,(H,30,34)/b20-9-.

What are the key properties of methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 671.27 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126407031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).