(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C26H30Cl2N2O4 — CID 6053993

About (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6053993) has the molecular formula C26H30Cl2N2O4 and a molecular weight of 505.44 g/mol. Its IUPAC name is (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6053993
• Molecular Formula: C26H30Cl2N2O4
• Molecular Weight: 505.44 g/mol
• Exact Mass: 504.16
• IUPAC Name: (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)cc1C
• InChI: InChI=1S/C26H30Cl2N2O4/c1-5-6-13-34-21-10-8-18(14-16(21)2)24(31)22-23(17-7-9-19(27)20(28)15-17)30(12-11-29(3)4)26(33)25(22)32/h7-10,14-15,23,31H,5-6,11-13H2,1-4H3/b24-22+
• InChIKey: VFUPRKIEELZDHI-ZNTNEXAZSA-N
• XLogP: 2.85
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	2.85
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': 'Aliphatic_long_chain', '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)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6053993) is (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)cc1C.

What is the InChIKey of (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is VFUPRKIEELZDHI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4/c1-5-6-13-34-21-10-8-18(14-16(21)2)24(31)22-23(17-7-9-19(27)20(28)15-17)30(12-11-29(3)4)26(33)25(22)32/h7-10,14-15,23,31H,5-6,11-13H2,1-4H3/b24-22+.

What are the key properties of (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 505.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6053993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).