(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate

C26H31ClN2O4 — CID 6059209

IUPAC(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
SMILESCCCOc1cccc(C2/C(=C(\[O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1
InChIInChI=1S/C26H31ClN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,30H,4-6,14-16H2,1-3H3/b24-22+
InChIKeyCGGSTHOMYGJOBI-ZNTNEXAZSA-N
MW471.00 g/mol
LogP2.28
Rot. Bonds10

About (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate

(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6059209) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
PubChem CID6059209
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
SMILESCCCOc1cccc(C2/C(=C(\[O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1
InChIInChI=1S/C26H31ClN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,30H,4-6,14-16H2,1-3H3/b24-22+
InChIKeyCGGSTHOMYGJOBI-ZNTNEXAZSA-N
XLogP2.28
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 52.28
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'}

Analyze (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4312885
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5028870
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6382597
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 3367516
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6246792
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 6222345
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277253

Frequently Asked Questions

What is the IUPAC name of (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6059209) is (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is CCCOc1cccc(C2/C(=C(\[O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CC[NH+](CC)CC)c1.
What is the InChIKey of (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is CGGSTHOMYGJOBI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,30H,4-6,14-16H2,1-3H3/b24-22+.
What are the key properties of (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 471.00 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6059209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).