(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C24H23Cl3N2O4 — CID 3304648

IUPAC(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl3N2O4/c25-16-4-2-15(3-5-16)22(30)20-21(18-7-6-17(26)14-19(18)27)29(24(32)23(20)31)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2
InChIKeySVTURORWDXSSSB-UHFFFAOYSA-N
MW509.82 g/mol
LogP2.18
Rot. Bonds6

About (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3304648) has the molecular formula C24H23Cl3N2O4 and a molecular weight of 509.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID3304648
Molecular FormulaC24H23Cl3N2O4
Molecular Weight509.82 g/mol
Exact Mass508.07
IUPAC Name(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl3N2O4/c25-16-4-2-15(3-5-16)22(30)20-21(18-7-6-17(26)14-19(18)27)29(24(32)23(20)31)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2
InChIKeySVTURORWDXSSSB-UHFFFAOYSA-N
XLogP2.18
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.82
LogP ≤ 52.18
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-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3273547
(E)-(4-chlorophenyl)-[2-(2-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6066864
(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3504356
(E)-(4-chlorophenyl)-[2-[4-(dimethylamino)phenyl]-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6153312
(E)-[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(dimethylsulfamoyl)phenyl]methanolate
CID 6376539
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(3-chloro-4-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 3894813
[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 4299577

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3304648) is (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is O=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2ccc(Cl)cc2Cl)C1=C([O-])c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is SVTURORWDXSSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O4/c25-16-4-2-15(3-5-16)22(30)20-21(18-7-6-17(26)14-19(18)27)29(24(32)23(20)31)9-1-8-28-10-12-33-13-11-28/h2-7,14,21,30H,1,8-13H2.
What are the key properties of (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 509.82 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3304648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).