(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C24H17FN2O5 — CID 1372884

IUPAC(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2F)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17FN2O5/c25-19-9-5-4-8-18(19)21-20(22(28)16-10-12-17(13-11-16)27(31)32)23(29)24(30)26(21)14-15-6-2-1-3-7-15/h1-13,21,28H,14H2/t21-/m0/s1
InChIKeyILNSFCNKSNXQKB-NRFANRHFSA-N
MW432.41 g/mol
LogP4.36
Rot. Bonds5

About (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1372884) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1372884
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2F)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17FN2O5/c25-19-9-5-4-8-18(19)21-20(22(28)16-10-12-17(13-11-16)27(31)32)23(29)24(30)26(21)14-15-6-2-1-3-7-15/h1-13,21,28H,14H2/t21-/m0/s1
InChIKeyILNSFCNKSNXQKB-NRFANRHFSA-N
XLogP4.36
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5456857
2-[2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3769575
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 40907050
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108645896
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98067211
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603248
(4Z)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645432
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655
(4Z)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6173810
(5R)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1037075

Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 1372884) is (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2F)C1=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ILNSFCNKSNXQKB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17FN2O5/c25-19-9-5-4-8-18(19)21-20(22(28)16-10-12-17(13-11-16)27(31)32)23(29)24(30)26(21)14-15-6-2-1-3-7-15/h1-13,21,28H,14H2/t21-/m0/s1.
What are the key properties of (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 432.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1372884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).