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

C27H21N3O10 — CID 126411868

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

methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126411868) has the molecular formula C27H21N3O10 and a molecular weight of 547.48 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126411868
• Molecular Formula: C27H21N3O10
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.12
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)/C=C/c3ccc(OC)cc3)C2=O)o1
• InChI: InChI=1S/C27H21N3O10/c1-37-18-9-6-16(7-10-18)8-13-23(31)40-24-17(4-3-5-21(24)30(35)36)14-20-25(32)29(27(34)28-20)15-19-11-12-22(39-19)26(33)38-2/h3-14H,15H2,1-2H3,(H,28,34)/b13-8+,20-14-
• InChIKey: GDJCJKZIDSQQBX-OILIPECNSA-N
• XLogP: 3.69
• TPSA: 167.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126411868) is methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)/C=C/c3ccc(OC)cc3)C2=O)o1.

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

The InChIKey is GDJCJKZIDSQQBX-OILIPECNSA-N. The full InChI is InChI=1S/C27H21N3O10/c1-37-18-9-6-16(7-10-18)8-13-23(31)40-24-17(4-3-5-21(24)30(35)36)14-20-25(32)29(27(34)28-20)15-19-11-12-22(39-19)26(33)38-2/h3-14H,15H2,1-2H3,(H,28,34)/b13-8+,20-14-.

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

methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 547.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126411868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).