methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate

C32H34N2O6 — CID 108706018

About methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108706018) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108706018
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H34N2O6/c1-32(2,3)24-18-21(12-17-25(24)39-6)28(35)26-27(19-8-13-22(14-9-19)33(4)5)34(30(37)29(26)36)23-15-10-20(11-16-23)31(38)40-7/h8-18,27,35H,1-7H3/b28-26-
• InChIKey: GWYVZPZCUCVJDP-SGEDCAFJSA-N
• XLogP: 5.47
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.47
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 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108706018) is methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)(C)C)c3)C2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is GWYVZPZCUCVJDP-SGEDCAFJSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-32(2,3)24-18-21(12-17-25(24)39-6)28(35)26-27(19-8-13-22(14-9-19)33(4)5)34(30(37)29(26)36)23-15-10-20(11-16-23)31(38)40-7/h8-18,27,35H,1-7H3/b28-26-.

What are the key properties of methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 542.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108706018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).