methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H23IN2O7 — CID 126405113

About methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126405113) has the molecular formula C26H23IN2O7 and a molecular weight of 602.38 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126405113
• Molecular Formula: C26H23IN2O7
• Molecular Weight: 602.38 g/mol
• Exact Mass: 602.05
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCc4cccc(C)c4)c(OC)c3)C2=O)o1
• InChI: InChI=1S/C26H23IN2O7/c1-15-5-4-6-16(9-15)14-35-23-19(27)10-17(12-22(23)33-2)11-20-24(30)29(26(32)28-20)13-18-7-8-21(36-18)25(31)34-3/h4-12H,13-14H2,1-3H3,(H,28,32)/b20-11-
• InChIKey: UIBNJUBOFHODLH-JAIQZWGSSA-N
• XLogP: 4.66
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.38
LogP ≤ 5	4.66
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-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126405113) is methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(OCc4cccc(C)c4)c(OC)c3)C2=O)o1.

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

The InChIKey is UIBNJUBOFHODLH-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H23IN2O7/c1-15-5-4-6-16(9-15)14-35-23-19(27)10-17(12-22(23)33-2)11-20-24(30)29(26(32)28-20)13-18-7-8-21(36-18)25(31)34-3/h4-12H,13-14H2,1-3H3,(H,28,32)/b20-11-.

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

methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 602.38 g/mol, XLogP of 4.66, 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-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126405113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).