(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C26H27FN4O5 — CID 6079474

About (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6079474) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6079474
• Molecular Formula: C26H27FN4O5
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(F)cc2)c1C
• InChI: InChI=1S/C26H27FN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-6-8-18(27)9-7-17)31(25(34)24(20)33)12-5-11-30-13-10-28-14-30/h6-10,13-14,22H,4-5,11-12H2,1-3H3,(H2,29,32,33,35)
• InChIKey: HHEPMJWPBLHYME-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 122.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6079474) is (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOC(=O)c1[nH]c(C)c(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(F)cc2)c1C.

What is the InChIKey of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is HHEPMJWPBLHYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-6-8-18(27)9-7-17)31(25(34)24(20)33)12-5-11-30-13-10-28-14-30/h6-10,13-14,22H,4-5,11-12H2,1-3H3,(H2,29,32,33,35).

What are the key properties of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 494.52 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6079474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).