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

C24H21Cl2N3O4 — CID 5110117

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

(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 5110117) has the molecular formula C24H21Cl2N3O4 and a molecular weight of 486.36 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 5110117
• Molecular Formula: C24H21Cl2N3O4
• Molecular Weight: 486.36 g/mol
• Exact Mass: 485.09
• IUPAC Name: (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc(Cl)c2)cc1Cl
• InChI: InChI=1S/C24H21Cl2N3O4/c1-33-19-7-6-16(13-18(19)26)22(30)20-21(15-4-2-5-17(25)12-15)29(24(32)23(20)31)10-3-9-28-11-8-27-14-28/h2,4-8,11-14,21H,3,9-10H2,1H3,(H,30,31)
• InChIKey: YIKIRXXJYMCCRW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.36
LogP ≤ 5	2.93
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 (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 5110117) is (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

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

The canonical SMILES for (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc(Cl)c2)cc1Cl.

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

The InChIKey is YIKIRXXJYMCCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4/c1-33-19-7-6-16(13-18(19)26)22(30)20-21(15-4-2-5-17(25)12-15)29(24(32)23(20)31)10-3-9-28-11-8-27-14-28/h2,4-8,11-14,21H,3,9-10H2,1H3,(H,30,31).

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

(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 486.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).