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

C27H25N3O8 — CID 126404079

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

methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404079) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404079
• Molecular Formula: C27H25N3O8
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.16
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3C)C2=O)o1
• InChI: InChI=1S/C27H25N3O8/c1-16-7-4-5-9-19(16)28-23(31)15-37-24-17(8-6-10-21(24)35-2)13-20-25(32)30(27(34)29-20)14-18-11-12-22(38-18)26(33)36-3/h4-13H,14-15H2,1-3H3,(H,28,31)(H,29,34)/b20-13-
• InChIKey: JJTDMXWQGYFIJE-MOSHPQCFSA-N
• XLogP: 3.49
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404079) is methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3C)C2=O)o1.

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

The InChIKey is JJTDMXWQGYFIJE-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-16-7-4-5-9-19(16)28-23(31)15-37-24-17(8-6-10-21(24)35-2)13-20-25(32)30(27(34)29-20)14-18-11-12-22(38-18)26(33)36-3/h4-13H,14-15H2,1-3H3,(H,28,31)(H,29,34)/b20-13-.

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

methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 519.51 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).