(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate

C24H28N2O3 — CID 6311033

IUPAC(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/b22-20+
InChIKeyHKMXKJBSRLFWSR-LSDHQDQOSA-N
MW392.50 g/mol
LogP1.23
Rot. Bonds8

About (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate

(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 6311033) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID6311033
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccccc2)C1c1ccccc1
InChIInChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/b22-20+
InChIKeyHKMXKJBSRLFWSR-LSDHQDQOSA-N
XLogP1.23
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

diethyl-[3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl]azanium
CID 6973800
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 3326335
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6078237
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 3449381
diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7460676
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 5094980
(Z)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 44658355
[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4977697

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate (CID 6311033) is (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate is CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccccc2)C1c1ccccc1.
What is the InChIKey of (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is HKMXKJBSRLFWSR-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/b22-20+.
What are the key properties of (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate?
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 392.50 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 6311033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).