(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C24H24Cl2N2O5 — CID 98321069

IUPAC(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(18-7-4-16(25)14-19(18)26)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,21,29H,8-13H2,1H3/b22-20+/t21-/m1/s1
InChIKeyNMVWJCAVOCVILY-JBCNATCCSA-N
MW491.37 g/mol
LogP3.76
Rot. Bonds6

About (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98321069) has the molecular formula C24H24Cl2N2O5 and a molecular weight of 491.37 g/mol. Its IUPAC name is (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID98321069
Molecular FormulaC24H24Cl2N2O5
Molecular Weight491.37 g/mol
Exact Mass490.11
IUPAC Name(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(18-7-4-16(25)14-19(18)26)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,21,29H,8-13H2,1H3/b22-20+/t21-/m1/s1
InChIKeyNMVWJCAVOCVILY-JBCNATCCSA-N
XLogP3.76
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.76
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

5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4311657
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28630245
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40916839
(5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1496506
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 18811895
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28557699
(5S)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1332222
5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3413721
(4E)-5-(2,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6133321
(4E,5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98321307
(4E,5S)-5-(2,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98328247
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1341493

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98321069) is (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is NMVWJCAVOCVILY-JBCNATCCSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(18-7-4-16(25)14-19(18)26)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,21,29H,8-13H2,1H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 491.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98321069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).