ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H22N2O8 — CID 108697639

About ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108697639) has the molecular formula C27H22N2O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108697639
• Molecular Formula: C27H22N2O8
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.14
• IUPAC Name: ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H22N2O8/c1-3-37-27(33)18-7-5-8-19(15-18)28-23(16-10-12-21(36-2)13-11-16)22(25(31)26(28)32)24(30)17-6-4-9-20(14-17)29(34)35/h4-15,23,30H,3H2,1-2H3/b24-22-
• InChIKey: RGVICXNIKUONTM-GYHWCHFESA-N
• XLogP: 4.41
• TPSA: 136.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108697639) is ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC)cc2)c1.

What is the InChIKey of ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is RGVICXNIKUONTM-GYHWCHFESA-N. The full InChI is InChI=1S/C27H22N2O8/c1-3-37-27(33)18-7-5-8-19(15-18)28-23(16-10-12-21(36-2)13-11-16)22(25(31)26(28)32)24(30)17-6-4-9-20(14-17)29(34)35/h4-15,23,30H,3H2,1-2H3/b24-22-.

What are the key properties of ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 502.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108697639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).