methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H30N2O7 — CID 3407684

About methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3407684) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 3407684
• Molecular Formula: C26H30N2O7
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.21
• IUPAC Name: methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: C=CCc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)CC
• InChI: InChI=1S/C26H30N2O7/c1-6-9-18-12-17(14-22(33-8-3)23(18)34-16(4)7-2)13-20-24(29)28(26(31)27-20)15-19-10-11-21(35-19)25(30)32-5/h6,10-14,16H,1,7-9,15H2,2-5H3,(H,27,31)
• InChIKey: OWYBBNHTOFZAAZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3407684) is methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is C=CCc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)CC.

What is the InChIKey of methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is OWYBBNHTOFZAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-6-9-18-12-17(14-22(33-8-3)23(18)34-16(4)7-2)13-20-24(29)28(26(31)27-20)15-19-10-11-21(35-19)25(30)32-5/h6,10-14,16H,1,7-9,15H2,2-5H3,(H,27,31).

What are the key properties of methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3407684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).