3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C24H29N2O5+ — CID 7509893

IUPAC3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C24H28N2O5/c1-14-6-8-19(30-14)21-20(23(28)24(29)26(21)11-5-10-25(3)4)22(27)16-7-9-18-17(13-16)12-15(2)31-18/h6-9,13,15,21,27H,5,10-12H2,1-4H3/p+1/t15-,21-/m0/s1
InChIKeyLFFUSSRDWUKBPT-BTYIYWSLSA-O
MW425.51 g/mol
LogP1.87
Rot. Bonds6

About 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7509893) has the molecular formula C24H29N2O5+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7509893
Molecular FormulaC24H29N2O5+
Molecular Weight425.51 g/mol
Exact Mass425.21
IUPAC Name3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCC[NH+](C)C)o1
InChIInChI=1S/C24H28N2O5/c1-14-6-8-19(30-14)21-20(23(28)24(29)26(21)11-5-10-25(3)4)22(27)16-7-9-18-17(13-16)12-15(2)31-18/h6-9,13,15,21,27H,5,10-12H2,1-4H3/p+1/t15-,21-/m0/s1
InChIKeyLFFUSSRDWUKBPT-BTYIYWSLSA-O
XLogP1.87
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.87
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

2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7562434
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98374846
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98340619
3-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4752930
3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7460597
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658372
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6981157
(4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6131626
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
diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium
CID 6997107
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609445
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28821472

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7509893) is 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is Cc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCC[NH+](C)C)o1.
What is the InChIKey of 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is LFFUSSRDWUKBPT-BTYIYWSLSA-O. The full InChI is InChI=1S/C24H28N2O5/c1-14-6-8-19(30-14)21-20(23(28)24(29)26(21)11-5-10-25(3)4)22(27)16-7-9-18-17(13-16)12-15(2)31-18/h6-9,13,15,21,27H,5,10-12H2,1-4H3/p+1/t15-,21-/m0/s1.
What are the key properties of 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 425.51 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7509893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).