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

C24H17N3O7 — CID 41004253

IUPAC(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17N3O7/c1-14-5-9-17(10-6-14)25-21(16-3-2-4-19(13-16)27(33)34)20(23(29)24(25)30)22(28)15-7-11-18(12-8-15)26(31)32/h2-13,21,28H,1H3/t21-/m0/s1
InChIKeyFRHLBVDDTLQUFS-NRFANRHFSA-N
MW459.41 g/mol
LogP4.44
Rot. Bonds5

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

(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 41004253) has the molecular formula C24H17N3O7 and a molecular weight of 459.41 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID41004253
Molecular FormulaC24H17N3O7
Molecular Weight459.41 g/mol
Exact Mass459.11
IUPAC Name(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17N3O7/c1-14-5-9-17(10-6-14)25-21(16-3-2-4-19(13-16)27(33)34)20(23(29)24(25)30)22(28)15-7-11-18(12-8-15)26(31)32/h2-13,21,28H,1H3/t21-/m0/s1
InChIKeyFRHLBVDDTLQUFS-NRFANRHFSA-N
XLogP4.44
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1121126
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618618
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108680255
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108583970
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1121111
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6995722
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647450

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 41004253) is (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is FRHLBVDDTLQUFS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17N3O7/c1-14-5-9-17(10-6-14)25-21(16-3-2-4-19(13-16)27(33)34)20(23(29)24(25)30)22(28)15-7-11-18(12-8-15)26(31)32/h2-13,21,28H,1H3/t21-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 459.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41004253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).