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

C24H18N2O5 — CID 108650980

IUPAC(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C24H18N2O5/c1-15-8-5-6-13-19(15)21-20(22(27)16-9-7-12-18(14-16)26(30)31)23(28)24(29)25(21)17-10-3-2-4-11-17/h2-14,21,27H,1H3/b22-20+
InChIKeyLWARGQVQWDROOX-LSDHQDQOSA-N
MW414.42 g/mol
LogP4.53
Rot. Bonds4

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

(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108650980) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108650980
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C24H18N2O5/c1-15-8-5-6-13-19(15)21-20(22(27)16-9-7-12-18(14-16)26(30)31)23(28)24(29)25(21)17-10-3-2-4-11-17/h2-14,21,27H,1H3/b22-20+
InChIKeyLWARGQVQWDROOX-LSDHQDQOSA-N
XLogP4.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.53
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)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684939
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602572
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650777
(4E)-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108680604
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651153
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596132
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684852
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711900
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577264

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108650980) is (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is LWARGQVQWDROOX-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15-8-5-6-13-19(15)21-20(22(27)16-9-7-12-18(14-16)26(30)31)23(28)24(29)25(21)17-10-3-2-4-11-17/h2-14,21,27H,1H3/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 414.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108650980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).