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

C25H27FN2O6 — CID 1322542

IUPAC(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC
InChIInChI=1S/C25H27FN2O6/c1-32-19-8-5-17(15-20(19)33-2)22-21(23(29)16-3-6-18(26)7-4-16)24(30)25(31)28(22)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/t22-/m1/s1
InChIKeyUBTDJKJLIFUSAC-JOCHJYFZSA-N
MW470.50 g/mol
LogP2.60
Rot. Bonds7

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

(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 1322542) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID1322542
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC
InChIInChI=1S/C25H27FN2O6/c1-32-19-8-5-17(15-20(19)33-2)22-21(23(29)16-3-6-18(26)7-4-16)24(30)25(31)28(22)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/t22-/m1/s1
InChIKeyUBTDJKJLIFUSAC-JOCHJYFZSA-N
XLogP2.60
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.60
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
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28798003
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98319330
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6201982
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 91973023
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4253701
5-(2,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2927340
5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3389689
(4E,5R)-5-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5456171
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6091783
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1168202

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 1322542) is (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC.
What is the InChIKey of (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is UBTDJKJLIFUSAC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-32-19-8-5-17(15-20(19)33-2)22-21(23(29)16-3-6-18(26)7-4-16)24(30)25(31)28(22)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 470.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1322542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).