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

C26H29ClN2O6 — CID 28557699

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1
InChIInChI=1S/C26H29ClN2O6/c1-33-19-8-9-20(21(16-19)34-2)23-22(24(30)17-4-6-18(27)7-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/t23-/m1/s1
InChIKeyRZFZWDGTOUXDAF-HSZRJFAPSA-N
MW500.98 g/mol
LogP3.50
Rot. Bonds8

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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 28557699) has the molecular formula C26H29ClN2O6 and a molecular weight of 500.98 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID28557699
Molecular FormulaC26H29ClN2O6
Molecular Weight500.98 g/mol
Exact Mass500.17
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1
InChIInChI=1S/C26H29ClN2O6/c1-33-19-8-9-20(21(16-19)34-2)23-22(24(30)17-4-6-18(27)7-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/t23-/m1/s1
InChIKeyRZFZWDGTOUXDAF-HSZRJFAPSA-N
XLogP3.50
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 53.50
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-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071579
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40916839
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28630245
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387757
5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3476410
(4Z)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389184
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40915928
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1341493
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071582
(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98321069
(4E,5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98321307
5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3571852

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 28557699) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is RZFZWDGTOUXDAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN2O6/c1-33-19-8-9-20(21(16-19)34-2)23-22(24(30)17-4-6-18(27)7-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 500.98 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28557699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).