(E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate

C26H26ClN3O4 — CID 6143909

About (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate

(E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6143909) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 6143909
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: CC(C)Oc1ccc(C2/C(=C(\[O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C26H26ClN3O4/c1-17(2)34-21-10-6-18(7-11-21)23-22(24(31)19-4-8-20(27)9-5-19)25(32)26(33)30(23)14-3-13-29-15-12-28-16-29/h4-12,15-17,23H,3,13-14H2,1-2H3,(H,31,32)
• InChIKey: YEGOOJFZISCKDP-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6143909) is (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate is CC(C)Oc1ccc(C2/C(=C(\[O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

What is the InChIKey of (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is YEGOOJFZISCKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-17(2)34-21-10-6-18(7-11-21)23-22(24(31)19-4-8-20(27)9-5-19)25(32)26(33)30(23)14-3-13-29-15-12-28-16-29/h4-12,15-17,23H,3,13-14H2,1-2H3,(H,31,32).

What are the key properties of (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate?

(E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 479.96 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(4-chlorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6143909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).