(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate

C30H39ClN2O4 — CID 6092254

About (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate

(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate (PubChem CID 6092254) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate
• PubChem CID: 6092254
• Molecular Formula: C30H39ClN2O4
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.26
• IUPAC Name: (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate
• SMILES: CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](CC)CC)C2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C30H39ClN2O4/c1-7-32(8-2)17-10-18-33-26(20-11-14-22(15-12-20)30(4,5)6)25(28(35)29(33)36)27(34)21-13-16-24(37-9-3)23(31)19-21/h11-16,19,26,34H,7-10,17-18H2,1-6H3/b27-25+
• InChIKey: OMYTVXQYRZJJJG-IMVLJIQESA-N
• XLogP: 3.58
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	3.58
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 (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate?

The IUPAC name of (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate (CID 6092254) is (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate.

What is the SMILES notation for (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate?

The canonical SMILES for (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate is CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](CC)CC)C2c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate?

The InChIKey is OMYTVXQYRZJJJG-IMVLJIQESA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-7-32(8-2)17-10-18-33-26(20-11-14-22(15-12-20)30(4,5)6)25(28(35)29(33)36)27(34)21-13-16-24(37-9-3)23(31)19-21/h11-16,19,26,34H,7-10,17-18H2,1-6H3/b27-25+.

What are the key properties of (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate?

(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate has a molecular weight of 527.11 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate is sourced from PubChem (CID 6092254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).