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

C26H24N2O5 — CID 108590726

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccnc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-20-11-5-8-17(14-20)24(29)22-23(18-9-7-13-27-16-18)28(26(31)25(22)30)19-10-6-12-21(15-19)33-4-2/h5-16,23,29H,3-4H2,1-2H3/b24-22+
InChIKeyRPEHAEZBCMITBS-ZNTNEXAZSA-N
MW444.49 g/mol
LogP4.51
Rot. Bonds7

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

(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108590726) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108590726
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccnc2)c1
InChIInChI=1S/C26H24N2O5/c1-3-32-20-11-5-8-17(14-20)24(29)22-23(18-9-7-13-27-16-18)28(26(31)25(22)30)19-10-6-12-21(15-19)33-4-2/h5-16,23,29H,3-4H2,1-2H3/b24-22+
InChIKeyRPEHAEZBCMITBS-ZNTNEXAZSA-N
XLogP4.51
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.51
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

(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590764
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723961
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628795
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-1-(2,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629543
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590711
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590742
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590753
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628481

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108590726) is (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCC)c3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is RPEHAEZBCMITBS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-32-20-11-5-8-17(14-20)24(29)22-23(18-9-7-13-27-16-18)28(26(31)25(22)30)19-10-6-12-21(15-19)33-4-2/h5-16,23,29H,3-4H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).