(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C23H22Cl2N2O5 — CID 28838149

IUPAC(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C23H22Cl2N2O5/c24-15-3-1-14(2-4-15)20-19(21(29)17-13-16(25)5-6-18(17)28)22(30)23(31)27(20)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m0/s1
InChIKeyBWGXIKLNLKTXCS-FQEVSTJZSA-N
MW477.34 g/mol
LogP3.45
Rot. Bonds5

About (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28838149) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID28838149
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Name(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C23H22Cl2N2O5/c24-15-3-1-14(2-4-15)20-19(21(29)17-13-16(25)5-6-18(17)28)22(30)23(31)27(20)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m0/s1
InChIKeyBWGXIKLNLKTXCS-FQEVSTJZSA-N
XLogP3.45
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836788
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836350
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836318
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 73263834
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1496411
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6000524
5-(4-tert-butylphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 74253295
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2907722
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6494175
(5R)-4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28836172

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28838149) is (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1cc(Cl)ccc1O.
What is the InChIKey of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is BWGXIKLNLKTXCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c24-15-3-1-14(2-4-15)20-19(21(29)17-13-16(25)5-6-18(17)28)22(30)23(31)27(20)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m0/s1.
What are the key properties of (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 477.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).