[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

C25H29N3O6 — CID 4978778

IUPAC[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCC(C)COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H29N3O6/c1-16(2)15-34-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(14-18)28(32)33)27(13-12-26(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3
InChIKeyUIJHORLSXPZXSR-UHFFFAOYSA-N
MW467.52 g/mol
LogP1.00
Rot. Bonds9

About [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 4978778) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

Compound Name[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
PubChem CID4978778
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCC(C)COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H29N3O6/c1-16(2)15-34-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(14-18)28(32)33)27(13-12-26(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3
InChIKeyUIJHORLSXPZXSR-UHFFFAOYSA-N
XLogP1.00
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.00
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

[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 4237153
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3574969
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40969072
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6238840
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40964484
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6238136
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 6166064
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7349311
(4Z)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 45148583
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230247
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4237154

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (CID 4978778) is [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.
What is the SMILES notation for [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The canonical SMILES for [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is CC(C)COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The InChIKey is UIJHORLSXPZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16(2)15-34-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(14-18)28(32)33)27(13-12-26(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3.
What are the key properties of [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 467.52 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 4978778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).