(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C26H31ClN2O5 — CID 4599959

IUPAC(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C26H31ClN2O5/c1-5-15-34-20-12-9-18(16-21(20)33-4)23-22(24(30)17-7-10-19(27)11-8-17)25(31)26(32)29(23)14-6-13-28(2)3/h7-12,16,23,30H,5-6,13-15H2,1-4H3
InChIKeyMCPOYXDSHCDIOX-UHFFFAOYSA-N
MW487.00 g/mol
LogP1.90
Rot. Bonds10

About (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4599959) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID4599959
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC
InChIInChI=1S/C26H31ClN2O5/c1-5-15-34-20-12-9-18(16-21(20)33-4)23-22(24(30)17-7-10-19(27)11-8-17)25(31)26(32)29(23)14-6-13-28(2)3/h7-12,16,23,30H,5-6,13-15H2,1-4H3
InChIKeyMCPOYXDSHCDIOX-UHFFFAOYSA-N
XLogP1.90
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5134030
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4571970
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6230477
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4567020
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98375643
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4261438
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4599959) is (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCOc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OC.
What is the InChIKey of (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is MCPOYXDSHCDIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c1-5-15-34-20-12-9-18(16-21(20)33-4)23-22(24(30)17-7-10-19(27)11-8-17)25(31)26(32)29(23)14-6-13-28(2)3/h7-12,16,23,30H,5-6,13-15H2,1-4H3.
What are the key properties of (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 487.00 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4599959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).