ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H31Cl2N3O5 — CID 4864332

About ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4864332) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 4864332
• Molecular Formula: C26H31Cl2N3O5
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.16
• IUPAC Name: ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)c(Cl)c2)c1C
• InChI: InChI=1S/C26H31Cl2N3O5/c1-6-30(7-2)11-12-31-22(16-9-10-17(27)18(28)13-16)20(24(33)25(31)34)23(32)19-14(4)21(29-15(19)5)26(35)36-8-3/h9-10,13,22,29,32H,6-8,11-12H2,1-5H3
• InChIKey: XTBJMZWQTOISCS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4864332) is ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)c(Cl)c2)c1C.

What is the InChIKey of ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is XTBJMZWQTOISCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c1-6-30(7-2)11-12-31-22(16-9-10-17(27)18(28)13-16)20(24(33)25(31)34)23(32)19-14(4)21(29-15(19)5)26(35)36-8-3/h9-10,13,22,29,32H,6-8,11-12H2,1-5H3.

What are the key properties of ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 536.46 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4864332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).