(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C23H28N2O4 — CID 6377385

IUPAC(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(C)cc2)C1c1ccc(C)o1
InChIInChI=1S/C23H28N2O4/c1-5-24(6-2)13-14-25-20(18-12-9-16(4)29-18)19(22(27)23(25)28)21(26)17-10-7-15(3)8-11-17/h7-12,20,26H,5-6,13-14H2,1-4H3/b21-19+
InChIKeyBQVIFCNAERBSJZ-XUTLUUPISA-N
MW396.49 g/mol
LogP1.05
Rot. Bonds7

About (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 6377385) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID6377385
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(C)cc2)C1c1ccc(C)o1
InChIInChI=1S/C23H28N2O4/c1-5-24(6-2)13-14-25-20(18-12-9-16(4)29-18)19(22(27)23(25)28)21(26)17-10-7-15(3)8-11-17/h7-12,20,26H,5-6,13-14H2,1-4H3/b21-19+
InChIKeyBQVIFCNAERBSJZ-XUTLUUPISA-N
XLogP1.05
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.05
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

[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5104607
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6981157
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5040574
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6377907
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 5099989
(3-chloro-4-methoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4537920
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660700
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 6377385) is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(C)cc2)C1c1ccc(C)o1.
What is the InChIKey of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is BQVIFCNAERBSJZ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-24(6-2)13-14-25-20(18-12-9-16(4)29-18)19(22(27)23(25)28)21(26)17-10-7-15(3)8-11-17/h7-12,20,26H,5-6,13-14H2,1-4H3/b21-19+.
What are the key properties of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 396.49 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 6377385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).