(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C24H25FN2O6 — CID 28837139

IUPAC(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1
InChIInChI=1S/C24H25FN2O6/c1-32-17-5-6-18(19(28)14-17)22(29)20-21(15-3-2-4-16(25)13-15)27(24(31)23(20)30)8-7-26-9-11-33-12-10-26/h2-6,13-14,21,28-29H,7-12H2,1H3/t21-/m1/s1
InChIKeyHEIPGRVJWGQANT-OAQYLSRUSA-N
MW456.47 g/mol
LogP2.29
Rot. Bonds6

About (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28837139) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID28837139
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1
InChIInChI=1S/C24H25FN2O6/c1-32-17-5-6-18(19(28)14-17)22(29)20-21(15-3-2-4-16(25)13-15)27(24(31)23(20)30)8-7-26-9-11-33-12-10-26/h2-6,13-14,21,28-29H,7-12H2,1H3/t21-/m1/s1
InChIKeyHEIPGRVJWGQANT-OAQYLSRUSA-N
XLogP2.29
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
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)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28837123
4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 73263970
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 98353758
(4Z)-5-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6160661
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1161740
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1415119
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3738479
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6123260
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
(4Z)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42956142
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28837139) is (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(O)c1.
What is the InChIKey of (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is HEIPGRVJWGQANT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-32-17-5-6-18(19(28)14-17)22(29)20-21(15-3-2-4-16(25)13-15)27(24(31)23(20)30)8-7-26-9-11-33-12-10-26/h2-6,13-14,21,28-29H,7-12H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 456.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28837139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).