methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H30N4O6 — CID 3882910

About methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3882910) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 3882910
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOc1ccc(C2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1
• InChI: InChI=1S/C27H30N4O6/c1-5-37-19-9-7-18(8-10-19)23-21(24(32)20-16(2)22(27(35)36-4)29-17(20)3)25(33)26(34)31(23)13-6-12-30-14-11-28-15-30/h7-11,14-15,23,29,32H,5-6,12-13H2,1-4H3
• InChIKey: UOVJXGHUWJRMMM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3882910) is methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1ccc(C2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1.

What is the InChIKey of methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is UOVJXGHUWJRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-5-37-19-9-7-18(8-10-19)23-21(24(32)20-16(2)22(27(35)36-4)29-17(20)3)25(33)26(34)31(23)13-6-12-30-14-11-28-15-30/h7-11,14-15,23,29,32H,5-6,12-13H2,1-4H3.

What are the key properties of methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3882910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).