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

C25H27ClN2O4 — CID 3504356

IUPAC(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O4/c1-17-3-5-18(6-4-17)22-21(23(29)19-7-9-20(26)10-8-19)24(30)25(31)28(22)12-2-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3
InChIKeyDXXZXWINFQMYBQ-UHFFFAOYSA-N
MW454.95 g/mol
LogP1.18
Rot. Bonds6

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

(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3504356) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID3504356
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O4/c1-17-3-5-18(6-4-17)22-21(23(29)19-7-9-20(26)10-8-19)24(30)25(31)28(22)12-2-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3
InChIKeyDXXZXWINFQMYBQ-UHFFFAOYSA-N
XLogP1.18
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 51.18
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

(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(E)-(4-chlorophenyl)-[2-[4-(dimethylamino)phenyl]-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6153312
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(dimethylsulfamoyl)phenyl]methanolate
CID 6376539
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-(4-chlorophenyl)-[2-(2-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6066864
(4-chlorophenyl)-[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3304648
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4033075
(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6285174
[2-(4-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3947196
[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-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3504356) is (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is Cc1ccc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is DXXZXWINFQMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-17-3-5-18(6-4-17)22-21(23(29)19-7-9-20(26)10-8-19)24(30)25(31)28(22)12-2-11-27-13-15-32-16-14-27/h3-10,22,29H,2,11-16H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 454.95 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).