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

C27H33N3O7 — CID 5268317

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

methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5268317) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 5268317
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOc1cccc(C2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1
• InChI: InChI=1S/C27H33N3O7/c1-5-37-19-8-6-7-18(15-19)23-21(24(31)20-16(2)22(27(34)35-4)28-17(20)3)25(32)26(33)30(23)10-9-29-11-13-36-14-12-29/h6-8,15,23,28,31H,5,9-14H2,1-4H3
• InChIKey: DHYFSMUUTIVBOL-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.57
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-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5268317) is methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOc1cccc(C2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1.

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

The InChIKey is DHYFSMUUTIVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-5-37-19-8-6-7-18(15-19)23-21(24(31)20-16(2)22(27(34)35-4)28-17(20)3)25(32)26(33)30(23)10-9-29-11-13-36-14-12-29/h6-8,15,23,28,31H,5,9-14H2,1-4H3.

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

methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5268317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).