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

C29H39N3O7 — CID 6221226

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

ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 6221226) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 6221226
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(OCC)c(OC)c2)c1C
• InChI: InChI=1S/C29H39N3O7/c1-8-31(9-2)14-15-32-25(19-12-13-20(38-10-3)21(16-19)37-7)23(27(34)28(32)35)26(33)22-17(5)24(30-18(22)6)29(36)39-11-4/h12-13,16,25,30,33H,8-11,14-15H2,1-7H3/b26-23+
• InChIKey: FNHJEYCRZDQADT-WNAAXNPUSA-N
• XLogP: 3.98
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.98
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 ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 6221226) is ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(OCC)c(OC)c2)c1C.

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

The InChIKey is FNHJEYCRZDQADT-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-8-31(9-2)14-15-32-25(19-12-13-20(38-10-3)21(16-19)37-7)23(27(34)28(32)35)26(33)22-17(5)24(30-18(22)6)29(36)39-11-4/h12-13,16,25,30,33H,8-11,14-15H2,1-7H3/b26-23+.

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

ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[1-[2-(diethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).