[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

C27H27N3O5 — CID 3901758

About [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (PubChem CID 3901758) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
• PubChem CID: 3901758
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
• SMILES: C=CCOc1cccc(C2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C27H27N3O5/c1-3-16-35-22-7-4-6-20(17-22)24-23(25(31)19-8-10-21(34-2)11-9-19)26(32)27(33)30(24)14-5-13-29-15-12-28-18-29/h3-4,6-12,15,17-18,24H,1,5,13-14,16H2,2H3,(H,31,32)
• InChIKey: LVQXHIBQWNGJFG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.19
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': 'isolated_alkene', '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 [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?

The IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (CID 3901758) is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.

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

The canonical SMILES for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is C=CCOc1cccc(C2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

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

The InChIKey is LVQXHIBQWNGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-3-16-35-22-7-4-6-20(17-22)24-23(25(31)19-8-10-21(34-2)11-9-19)26(32)27(33)30(24)14-5-13-29-15-12-28-18-29/h3-4,6-12,15,17-18,24H,1,5,13-14,16H2,2H3,(H,31,32).

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

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate has a molecular weight of 473.53 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is sourced from PubChem (CID 3901758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).