1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H18N2O5 — CID 653763

IUPAC1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIInChI=1S/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/h2-12,19,25H,13H2,1H3
InChIKeyISXFINQXBOAMRD-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.31
Rot. Bonds5

About 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 653763) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID653763
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIInChI=1S/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/h2-12,19,25H,13H2,1H3
InChIKeyISXFINQXBOAMRD-UHFFFAOYSA-N
XLogP3.31
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2-Furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2909386
3-Hydroxy-4-(5-methyl-2-furoyl)-5-(3-phenoxyphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2911077
3-Hydroxy-5-(4-methoxyphenyl)-4-(5-methyl-2-furoyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2913061
5-(3-Allyloxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-pyridin-4-ylmethyl-1,5-dihydro-pyrrol-2-one
CID 646495
CID 646794
CID 646794
5-(3-Ethoxy-phenyl)-3-hydroxy-4-(5-methyl-furan-2-carbonyl)-1-pyridin-4-ylmethyl-1,5-dihydro-pyrrol-2-one
CID 648068
5-(3-Ethoxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-pyridin-4-ylmethyl-1,5-dihydro-pyrrol-2-one
CID 652592
2-(Furan-2-ylmethyl)-1-(pyridin-3-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 665746
5-[4-(allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2911378
(4E)-5-(4-ethoxyphenyl)-4-[furan-2-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2919194
5-(2,5-dimethoxyphenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
CID 2951249
3-hydroxy-5-(4-isopropoxyphenyl)-4-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
CID 2951459

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 653763) is 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is ISXFINQXBOAMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/h2-12,19,25H,13H2,1H3.
What are the key properties of 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 390.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 653763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).