2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

C23H29N2O5+ — CID 6996498

IUPAC2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C23H28N2O5/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/p+1/b21-19-/t20-/m1/s1
InChIKeyBDGWZPQWKZKSAL-GOBJLOIFSA-O
MW413.49 g/mol
LogP2.02
Rot. Bonds9

About 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 6996498) has the molecular formula C23H29N2O5+ and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID6996498
Molecular FormulaC23H29N2O5+
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C23H28N2O5/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/p+1/b21-19-/t20-/m1/s1
InChIKeyBDGWZPQWKZKSAL-GOBJLOIFSA-O
XLogP2.02
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656807
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656428
(4Z)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108656722
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608367
diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7441318
3-[(2R)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6964385
diethyl-[2-[(2S)-2-(furan-2-yl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 7439878
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108608203
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608538
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656696
(4Z)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656430

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 6996498) is 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccco2)cc1.
What is the InChIKey of 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is BDGWZPQWKZKSAL-GOBJLOIFSA-O. The full InChI is InChI=1S/C23H28N2O5/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/p+1/b21-19-/t20-/m1/s1.
What are the key properties of 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 413.49 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 6996498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).