[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C24H25BrN2O4 — CID 3657044

IUPAC[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccc(Br)c2)C1=C([O-])c1ccccc1
InChIInChI=1S/C24H25BrN2O4/c25-19-9-4-8-18(16-19)21-20(22(28)17-6-2-1-3-7-17)23(29)24(30)27(21)11-5-10-26-12-14-31-15-13-26/h1-4,6-9,16,21,28H,5,10-15H2
InChIKeyAGVHFAIHUURORG-UHFFFAOYSA-N
MW485.38 g/mol
LogP0.98
Rot. Bonds6

About [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 3657044) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID3657044
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Name[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccc(Br)c2)C1=C([O-])c1ccccc1
InChIInChI=1S/C24H25BrN2O4/c25-19-9-4-8-18(16-19)21-20(22(28)17-6-2-1-3-7-17)23(29)24(30)27(21)11-5-10-26-12-14-31-15-13-26/h1-4,6-9,16,21,28H,5,10-15H2
InChIKeyAGVHFAIHUURORG-UHFFFAOYSA-N
XLogP0.98
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 50.98
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

(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6071153
[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3273547
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
[2-(4-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3947196
[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3345809
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6313335
[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 3294390
(3-methoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4574748
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3302375
(E)-(4-chlorophenyl)-[2-(2-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6066864

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 3657044) is [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is O=C1C(=O)N(CCC[NH+]2CCOCC2)C(c2cccc(Br)c2)C1=C([O-])c1ccccc1.
What is the InChIKey of [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is AGVHFAIHUURORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c25-19-9-4-8-18(16-19)21-20(22(28)17-6-2-1-3-7-17)23(29)24(30)27(21)11-5-10-26-12-14-31-15-13-26/h1-4,6-9,16,21,28H,5,10-15H2.
What are the key properties of [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 485.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 3657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).