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

C29H27NO7 — CID 108697579

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

ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108697579) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108697579
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C)c3)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H27NO7/c1-5-37-29(34)19-6-11-21(12-7-19)30-25(18-8-13-22(35-3)14-9-18)24(27(32)28(30)33)26(31)20-10-15-23(36-4)17(2)16-20/h6-16,25,31H,5H2,1-4H3/b26-24-
• InChIKey: PWKIKXOYZNWSAP-LCUIJRPUSA-N
• XLogP: 4.82
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108697579) is ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C)c3)C2c2ccc(OC)cc2)cc1.

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

The InChIKey is PWKIKXOYZNWSAP-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27NO7/c1-5-37-29(34)19-6-11-21(12-7-19)30-25(18-8-13-22(35-3)14-9-18)24(27(32)28(30)33)26(31)20-10-15-23(36-4)17(2)16-20/h6-16,25,31H,5H2,1-4H3/b26-24-.

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

ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108697579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).