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

C30H41N3O7 — CID 6221174

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

ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 6221174) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 6221174
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-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(CCCN(CC)CC)C2c2ccc(OCC)c(OC)c2)c1C
• InChI: InChI=1S/C30H41N3O7/c1-8-32(9-2)15-12-16-33-26(20-13-14-21(39-10-3)22(17-20)38-7)24(28(35)29(33)36)27(34)23-18(5)25(31-19(23)6)30(37)40-11-4/h13-14,17,26,31,34H,8-12,15-16H2,1-7H3/b27-24+
• InChIKey: DUQYZZDCGAPWPR-SOYKGTTHSA-N
• XLogP: 4.37
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.37
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-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 6221174) is ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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(CCCN(CC)CC)C2c2ccc(OCC)c(OC)c2)c1C.

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

The InChIKey is DUQYZZDCGAPWPR-SOYKGTTHSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-8-32(9-2)15-12-16-33-26(20-13-14-21(39-10-3)22(17-20)38-7)24(28(35)29(33)36)27(34)23-18(5)25(31-19(23)6)30(37)40-11-4/h13-14,17,26,31,34H,8-12,15-16H2,1-7H3/b27-24+.

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

ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[1-[3-(diethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6221174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).