diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium

C23H29N2O5+ — CID 7441318

IUPACdiethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccco1
InChIInChI=1S/C23H28N2O5/c1-4-24(5-2)12-8-13-25-20(18-11-7-14-30-18)19(22(27)23(25)28)21(26)16-9-6-10-17(15-16)29-3/h6-7,9-11,14-15,20,26H,4-5,8,12-13H2,1-3H3/p+1/t20-/m1/s1
InChIKeyQRAKCIYKUYRRAJ-HXUWFJFHSA-O
MW413.49 g/mol
LogP2.02
Rot. Bonds9

About diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium

diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium (PubChem CID 7441318) has the molecular formula C23H29N2O5+ and a molecular weight of 413.49 g/mol. Its IUPAC name is diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium
PubChem CID7441318
Molecular FormulaC23H29N2O5+
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Namediethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccco1
InChIInChI=1S/C23H28N2O5/c1-4-24(5-2)12-8-13-25-20(18-11-7-14-30-18)19(22(27)23(25)28)21(26)16-9-6-10-17(15-16)29-3/h6-7,9-11,14-15,20,26H,4-5,8,12-13H2,1-3H3/p+1/t20-/m1/s1
InChIKeyQRAKCIYKUYRRAJ-HXUWFJFHSA-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

5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 74081532
3-[(2R)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6964385
3-[(2R)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 7401083
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660534
2-[(2S,3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 6996498
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4752930
diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 7460676
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656473
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6287467
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612763
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656416

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium?
The IUPAC name of diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium (CID 7441318) is diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium?
The canonical SMILES for diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cccc(OC)c2)[C@H]1c1ccco1.
What is the InChIKey of diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium?
The InChIKey is QRAKCIYKUYRRAJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H28N2O5/c1-4-24(5-2)12-8-13-25-20(18-11-7-14-30-18)19(22(27)23(25)28)21(26)16-9-6-10-17(15-16)29-3/h6-7,9-11,14-15,20,26H,4-5,8,12-13H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium?
diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium 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 diethyl-[3-[(2S)-2-(furan-2-yl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 7441318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).