(3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C25H24ClN3O5 — CID 5253324

About (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 5253324) has the molecular formula C25H24ClN3O5 and a molecular weight of 481.94 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 5253324
• Molecular Formula: C25H24ClN3O5
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.14
• IUPAC Name: (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2OC)cc1Cl
• InChI: InChI=1S/C25H24ClN3O5/c1-33-19-7-4-3-6-17(19)22-21(23(30)16-8-9-20(34-2)18(26)14-16)24(31)25(32)29(22)12-5-11-28-13-10-27-15-28/h3-4,6-10,13-15,22H,5,11-12H2,1-2H3,(H,30,31)
• InChIKey: GOKKWRLHNDULQG-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
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 (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 5253324) is (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2OC)cc1Cl.

What is the InChIKey of (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is GOKKWRLHNDULQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5/c1-33-19-7-4-3-6-17(19)22-21(23(30)16-8-9-20(34-2)18(26)14-16)24(31)25(32)29(22)12-5-11-28-13-10-27-15-28/h3-4,6-10,13-15,22H,5,11-12H2,1-2H3,(H,30,31).

What are the key properties of (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 481.94 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5253324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).