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

C23H20N2O5 — CID 108630781

IUPAC(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cccnc1
InChIInChI=1S/C23H20N2O5/c1-14-7-8-18(29-2)17(11-14)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-30-16/h3-12,20,26H,13H2,1-2H3/b21-19+
InChIKeyUZDVUBBGLXPSAX-XUTLUUPISA-N
MW404.42 g/mol
LogP3.61
Rot. Bonds5

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630781) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630781
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cccnc1
InChIInChI=1S/C23H20N2O5/c1-14-7-8-18(29-2)17(11-14)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-30-16/h3-12,20,26H,13H2,1-2H3/b21-19+
InChIKeyUZDVUBBGLXPSAX-XUTLUUPISA-N
XLogP3.61
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.61
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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630760
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634245
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108596914
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639855
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6171838
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4636777
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630908
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082491
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108604126
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639908
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628586

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630781) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccco2)C1c1cccnc1.
What is the InChIKey of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is UZDVUBBGLXPSAX-XUTLUUPISA-N. The full InChI is InChI=1S/C23H20N2O5/c1-14-7-8-18(29-2)17(11-14)21(26)19-20(15-5-3-9-24-12-15)25(23(28)22(19)27)13-16-6-4-10-30-16/h3-12,20,26H,13H2,1-2H3/b21-19+.
What are the key properties of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 404.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).