4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C23H20N2O5 — CID 654185

IUPAC4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIInChI=1S/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)21(26)19-20(15-8-10-24-11-9-15)25(23(28)22(19)27)14-18-7-4-12-30-18/h3-13,20,26H,2,14H2,1H3
InChIKeyPAKUTJFIUPQBON-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.70
Rot. Bonds6

About 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 654185) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID654185
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1
InChIInChI=1S/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)21(26)19-20(15-8-10-24-11-9-15)25(23(28)22(19)27)14-18-7-4-12-30-18/h3-13,20,26H,2,14H2,1H3
InChIKeyPAKUTJFIUPQBON-UHFFFAOYSA-N
XLogP3.70
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.70
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 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 654185) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is PAKUTJFIUPQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)21(26)19-20(15-8-10-24-11-9-15)25(23(28)22(19)27)14-18-7-4-12-30-18/h3-13,20,26H,2,14H2,1H3.
What are the key properties of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 404.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).