(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C25H30N2O6 — CID 5456233

IUPAC(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C25H30N2O6/c1-26(2)13-8-14-27-22(17-9-6-7-10-18(17)31-3)21(24(29)25(27)30)23(28)16-11-12-19(32-4)20(15-16)33-5/h6-7,9-12,15,22,28H,8,13-14H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyIRIJCSWOFMQUSP-MOBKVPTQSA-N
MW454.52 g/mol
LogP3.09
Rot. Bonds9

About (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5456233) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5456233
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C25H30N2O6/c1-26(2)13-8-14-27-22(17-9-6-7-10-18(17)31-3)21(24(29)25(27)30)23(28)16-11-12-19(32-4)20(15-16)33-5/h6-7,9-12,15,22,28H,8,13-14H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyIRIJCSWOFMQUSP-MOBKVPTQSA-N
XLogP3.09
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5448887
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614676
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645749
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 27885364
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 6239208
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614679
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 6131556
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5447911
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 5456233) is (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1OC.
What is the InChIKey of (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IRIJCSWOFMQUSP-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-26(2)13-8-14-27-22(17-9-6-7-10-18(17)31-3)21(24(29)25(27)30)23(28)16-11-12-19(32-4)20(15-16)33-5/h6-7,9-12,15,22,28H,8,13-14H2,1-5H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 454.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5456233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).