methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H22ClNO7 — CID 108665643

About methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108665643) has the molecular formula C27H22ClNO7 and a molecular weight of 507.93 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108665643
• Molecular Formula: C27H22ClNO7
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.11
• IUPAC Name: methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C27H22ClNO7/c1-34-19-10-7-15(8-11-19)23-22(24(30)20-14-17(28)9-12-21(20)35-2)25(31)26(32)29(23)18-6-4-5-16(13-18)27(33)36-3/h4-14,23,30H,1-3H3/b24-22+
• InChIKey: OXGDAYFRYDBKPK-ZNTNEXAZSA-N
• XLogP: 4.77
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	4.77
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 methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108665643) is methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)cc2)c1.

What is the InChIKey of methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is OXGDAYFRYDBKPK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22ClNO7/c1-34-19-10-7-15(8-11-19)23-22(24(30)20-14-17(28)9-12-21(20)35-2)25(31)26(32)29(23)18-6-4-5-16(13-18)27(33)36-3/h4-14,23,30H,1-3H3/b24-22+.

What are the key properties of methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 507.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108665643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).