(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

C25H22N2O5 — CID 3675502

IUPAC(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccc[nH+]c2)o1
InChIInChI=1S/C25H22N2O5/c1-14-5-7-20(31-14)22-21(23(28)17-6-8-19-18(11-17)10-15(2)32-19)24(29)25(30)27(22)13-16-4-3-9-26-12-16/h3-9,11-12,15,22,28H,10,13H2,1-2H3
InChIKeyXXZLBFOEAZYFRH-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.15
Rot. Bonds4

About (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 3675502) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
PubChem CID3675502
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccc[nH+]c2)o1
InChIInChI=1S/C25H22N2O5/c1-14-5-7-20(31-14)22-21(23(28)17-6-8-19-18(11-17)10-15(2)32-19)24(29)25(30)27(22)13-16-4-3-9-26-12-16/h3-9,11-12,15,22,28H,10,13H2,1-2H3
InChIKeyXXZLBFOEAZYFRH-UHFFFAOYSA-N
XLogP2.15
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

(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
[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4978243
(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 6245374
(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 6230351
[2-(3-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4918871
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
(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98337826
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
[2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4977509
(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
(4Z)-1-benzyl-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 51047978
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4687777

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 3675502) is (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is Cc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccc[nH+]c2)o1.
What is the InChIKey of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is XXZLBFOEAZYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-14-5-7-20(31-14)22-21(23(28)17-6-8-19-18(11-17)10-15(2)32-19)24(29)25(30)27(22)13-16-4-3-9-26-12-16/h3-9,11-12,15,22,28H,10,13H2,1-2H3.
What are the key properties of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 430.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3675502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).