(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C24H17FN2O5 — CID 98318599

IUPAC(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H17FN2O5/c1-14-6-8-15(9-7-14)22(28)20-21(18-4-2-3-5-19(18)27(31)32)26(24(30)23(20)29)17-12-10-16(25)11-13-17/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1
InChIKeyATSIYHMOLFCLTI-MRJHHRETSA-N
MW432.41 g/mol
LogP4.67
Rot. Bonds4

About (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98318599) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98318599
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H17FN2O5/c1-14-6-8-15(9-7-14)22(28)20-21(18-4-2-3-5-19(18)27(31)32)26(24(30)23(20)29)17-12-10-16(25)11-13-17/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1
InChIKeyATSIYHMOLFCLTI-MRJHHRETSA-N
XLogP4.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.67
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

(5R)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41038867
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 3122159
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40555889
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3731059
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 98318599) is (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is ATSIYHMOLFCLTI-MRJHHRETSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-14-6-8-15(9-7-14)22(28)20-21(18-4-2-3-5-19(18)27(31)32)26(24(30)23(20)29)17-12-10-16(25)11-13-17/h2-13,21,28H,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 432.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98318599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).