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

C22H18N2O5 — CID 6398930

IUPAC(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=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/b20-18-
InChIKeyISXFINQXBOAMRD-ZZEZOPTASA-N
MW390.40 g/mol
LogP3.31
Rot. Bonds5

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 6398930) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID6398930
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=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/b20-18-
InChIKeyISXFINQXBOAMRD-ZZEZOPTASA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 6398930) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1.
What is the InChIKey of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is ISXFINQXBOAMRD-ZZEZOPTASA-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/b20-18-.
What are the key properties of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-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 (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6398930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).