methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H18N4O11 — CID 126412637

About methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126412637) has the molecular formula C26H18N4O11 and a molecular weight of 562.45 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126412637
• Molecular Formula: C26H18N4O11
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.10
• IUPAC Name: methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2=O)o1
• InChI: InChI=1S/C26H18N4O11/c1-39-25(33)22-10-8-19(40-22)14-28-24(32)20(27-26(28)34)13-16-12-18(30(37)38)7-9-21(16)41-23(31)11-4-15-2-5-17(6-3-15)29(35)36/h2-13H,14H2,1H3,(H,27,34)/b11-4+,20-13-
• InChIKey: JUXIJWILUCGAKN-NSMVQRMQSA-N
• XLogP: 3.59
• TPSA: 201.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126412637) is methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is JUXIJWILUCGAKN-NSMVQRMQSA-N. The full InChI is InChI=1S/C26H18N4O11/c1-39-25(33)22-10-8-19(40-22)14-28-24(32)20(27-26(28)34)13-16-12-18(30(37)38)7-9-21(16)41-23(31)11-4-15-2-5-17(6-3-15)29(35)36/h2-13H,14H2,1H3,(H,27,34)/b11-4+,20-13-.

What are the key properties of methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 562.45 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[5-nitro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126412637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).