[2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C26H29ClN2O4 — CID 3982644

About [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 3982644) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 3982644
• Molecular Formula: C26H29ClN2O4
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.18
• IUPAC Name: [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)CC(C)O3)C1c1cccc(Cl)c1
• InChI: InChI=1S/C26H29ClN2O4/c1-4-28(5-2)11-12-29-23(17-7-6-8-20(27)15-17)22(25(31)26(29)32)24(30)18-9-10-21-19(14-18)13-16(3)33-21/h6-10,14-16,23,30H,4-5,11-13H2,1-3H3
• InChIKey: LYNTXHIZRDKROV-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 74.11 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	468.98
LogP ≤ 5	1.81
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 3982644) is [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)CC(C)O3)C1c1cccc(Cl)c1.

What is the InChIKey of [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is LYNTXHIZRDKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-4-28(5-2)11-12-29-23(17-7-6-8-20(27)15-17)22(25(31)26(29)32)24(30)18-9-10-21-19(14-18)13-16(3)33-21/h6-10,14-16,23,30H,4-5,11-13H2,1-3H3.

What are the key properties of [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

[2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 468.98 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 3982644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).