(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C23H23N3O6 — CID 6037296

IUPAC(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\[O-])c1ccccc1
InChIInChI=1S/C23H23N3O6/c27-21(17-4-2-1-3-5-17)19-20(16-6-8-18(9-7-16)26(30)31)25(23(29)22(19)28)11-10-24-12-14-32-15-13-24/h1-9,20,27H,10-15H2/b21-19+
InChIKeyYCZCXVDKBAQWRP-XUTLUUPISA-N
MW437.45 g/mol
LogP-0.27
Rot. Bonds6

About (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 6037296) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID6037296
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\[O-])c1ccccc1
InChIInChI=1S/C23H23N3O6/c27-21(17-4-2-1-3-5-17)19-20(16-6-8-18(9-7-16)26(30)31)25(23(29)22(19)28)11-10-24-12-14-32-15-13-24/h1-9,20,27H,10-15H2/b21-19+
InChIKeyYCZCXVDKBAQWRP-XUTLUUPISA-N
XLogP-0.27
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(3-chloro-4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4024416
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4002806
(E)-(3,4-dimethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6160663
(E)-(4-bromophenyl)-[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6269925
[2-(4-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3652923
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441466
[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4655857
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6071153

Frequently Asked Questions

What is the IUPAC name of (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 6037296) is (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\[O-])c1ccccc1.
What is the InChIKey of (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is YCZCXVDKBAQWRP-XUTLUUPISA-N. The full InChI is InChI=1S/C23H23N3O6/c27-21(17-4-2-1-3-5-17)19-20(16-6-8-18(9-7-16)26(30)31)25(23(29)22(19)28)11-10-24-12-14-32-15-13-24/h1-9,20,27H,10-15H2/b21-19+.
What are the key properties of (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 437.45 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 6037296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).