(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C25H28N2O5 — CID 110277183

IUPAC(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-31-19-11-10-18(16-20(19)32-2)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-14-26-12-6-7-13-26/h3-5,8-11,16,22,28H,6-7,12-15H2,1-2H3/b23-21+
InChIKeyNTNLAGJALWBFNZ-XTQSDGFTSA-N
MW436.51 g/mol
LogP3.22
Rot. Bonds7

About (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277183) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277183
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1OC
InChIInChI=1S/C25H28N2O5/c1-31-19-11-10-18(16-20(19)32-2)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-14-26-12-6-7-13-26/h3-5,8-11,16,22,28H,6-7,12-15H2,1-2H3/b23-21+
InChIKeyNTNLAGJALWBFNZ-XTQSDGFTSA-N
XLogP3.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.22
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,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277259
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
(5S)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28699161
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1322542
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277300
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 28560157
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6053905

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277183) is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCCC2)cc1OC.
What is the InChIKey of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is NTNLAGJALWBFNZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-19-11-10-18(16-20(19)32-2)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-14-26-12-6-7-13-26/h3-5,8-11,16,22,28H,6-7,12-15H2,1-2H3/b23-21+.
What are the key properties of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 436.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).