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

C29H27NO7 — CID 108697568

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

ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108697568) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108697568
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H27NO7/c1-5-37-29(34)19-7-11-20(12-8-19)30-25(18-9-13-21(35-3)14-10-18)24(27(32)28(30)33)26(31)22-16-17(2)6-15-23(22)36-4/h6-16,25,31H,5H2,1-4H3/b26-24+
• InChIKey: WMBXAZPHDTXEOE-SHHOIMCASA-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-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108697568) is ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(OC)cc2)cc1.

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

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

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

ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-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-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108697568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).