(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C22H22Cl2N2O4 — CID 4005911

IUPAC(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C22H22Cl2N2O4/c1-25(2)9-10-26-19(13-5-4-6-15(23)11-13)18(21(28)22(26)29)20(27)14-7-8-17(30-3)16(24)12-14/h4-8,11-12,19,27H,9-10H2,1-3H3
InChIKeyKOPDRXHTKZKFKO-UHFFFAOYSA-N
MW449.33 g/mol
LogP1.37
Rot. Bonds6

About (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4005911) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4005911
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C22H22Cl2N2O4/c1-25(2)9-10-26-19(13-5-4-6-15(23)11-13)18(21(28)22(26)29)20(27)14-7-8-17(30-3)16(24)12-14/h4-8,11-12,19,27H,9-10H2,1-3H3
InChIKeyKOPDRXHTKZKFKO-UHFFFAOYSA-N
XLogP1.37
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 51.37
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

[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
CID 3888770
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5110117
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
(3-chloro-4-methoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4537920
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996489
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6277082
[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4005610
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4005911) is (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is KOPDRXHTKZKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-25(2)9-10-26-19(13-5-4-6-15(23)11-13)18(21(28)22(26)29)20(27)14-7-8-17(30-3)16(24)12-14/h4-8,11-12,19,27H,9-10H2,1-3H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 449.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4005911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).