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

C27H33ClN2O4 — CID 6286746

IUPAC(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](CC)CC)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C27H33ClN2O4/c1-5-29(6-2)15-8-16-30-24(19-11-9-18(4)10-12-19)23(26(32)27(30)33)25(31)20-13-14-22(34-7-3)21(28)17-20/h9-14,17,24,31H,5-8,15-16H2,1-4H3/b25-23+
InChIKeyPDBYTLXGPLDMNG-WJTDDFOZSA-N
MW485.02 g/mol
LogP2.59
Rot. Bonds10

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

(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6286746) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID6286746
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](CC)CC)C2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C27H33ClN2O4/c1-5-29(6-2)15-8-16-30-24(19-11-9-18(4)10-12-19)23(26(32)27(30)33)25(31)20-13-14-22(34-7-3)21(28)17-20/h9-14,17,24,31H,5-8,15-16H2,1-4H3/b25-23+
InChIKeyPDBYTLXGPLDMNG-WJTDDFOZSA-N
XLogP2.59
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.02
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate
CID 6092254
(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3924854
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6088913
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5042784
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 4549698
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6187878

Frequently Asked Questions

What is the IUPAC name of (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6286746) is (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](CC)CC)C2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is PDBYTLXGPLDMNG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-5-29(6-2)15-8-16-30-24(19-11-9-18(4)10-12-19)23(26(32)27(30)33)25(31)20-13-14-22(34-7-3)21(28)17-20/h9-14,17,24,31H,5-8,15-16H2,1-4H3/b25-23+.
What are the key properties of (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 485.02 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6286746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).