(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C25H27ClN2O6 — CID 5456171

IUPAC(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O6/c1-32-19-8-5-17(15-20(19)33-2)23(29)21-22(16-3-6-18(26)7-4-16)28(25(31)24(21)30)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeyMRBYJLVCGDEZFY-HOGKFDNTSA-N
MW486.95 g/mol
LogP3.11
Rot. Bonds7

About (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5456171) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID5456171
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O6/c1-32-19-8-5-17(15-20(19)33-2)23(29)21-22(16-3-6-18(26)7-4-16)28(25(31)24(21)30)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/b23-21+/t22-/m1/s1
InChIKeyMRBYJLVCGDEZFY-HOGKFDNTSA-N
XLogP3.11
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.11
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

(5S)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28699161
5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3389689
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 91973023
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40865586
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6494175
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277259
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3461871
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4E,5R)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98316963
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1322542
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98378465
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6091783

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5456171) is (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is MRBYJLVCGDEZFY-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H27ClN2O6/c1-32-19-8-5-17(15-20(19)33-2)23(29)21-22(16-3-6-18(26)7-4-16)28(25(31)24(21)30)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 486.95 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).