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

C23H22ClFN2O5 — CID 28836576

IUPAC(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)C1=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C23H22ClFN2O5/c24-15-3-6-18(28)17(13-15)21(29)19-20(14-1-4-16(25)5-2-14)27(23(31)22(19)30)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m1/s1
InChIKeyUJVPRXRICLJTNT-HXUWFJFHSA-N
MW460.89 g/mol
LogP2.94
Rot. Bonds5

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

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28836576) has the molecular formula C23H22ClFN2O5 and a molecular weight of 460.89 g/mol. Its IUPAC name is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID28836576
Molecular FormulaC23H22ClFN2O5
Molecular Weight460.89 g/mol
Exact Mass460.12
IUPAC Name(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)C1=C(O)c1cc(Cl)ccc1O
InChIInChI=1S/C23H22ClFN2O5/c24-15-3-6-18(28)17(13-15)21(29)19-20(14-1-4-16(25)5-2-14)27(23(31)22(19)30)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m1/s1
InChIKeyUJVPRXRICLJTNT-HXUWFJFHSA-N
XLogP2.94
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28836576) is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)C1=C(O)c1cc(Cl)ccc1O.
What is the InChIKey of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is UJVPRXRICLJTNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClFN2O5/c24-15-3-6-18(28)17(13-15)21(29)19-20(14-1-4-16(25)5-2-14)27(23(31)22(19)30)8-7-26-9-11-32-12-10-26/h1-6,13,20,28-29H,7-12H2/t20-/m1/s1.
What are the key properties of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 460.89 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).