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

C24H18N2O6 — CID 98327440

IUPAC(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H18N2O6/c1-32-19-13-9-15(10-14-19)21-20(22(27)16-7-11-18(12-8-16)26(30)31)23(28)24(29)25(21)17-5-3-2-4-6-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1
InChIKeyWQBGYEMABGEJMZ-MRJHHRETSA-N
MW430.42 g/mol
LogP4.23
Rot. Bonds5

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

(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 98327440) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID98327440
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Name(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H18N2O6/c1-32-19-13-9-15(10-14-19)21-20(22(27)16-7-11-18(12-8-16)26(30)31)23(28)24(29)25(21)17-5-3-2-4-6-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1
InChIKeyWQBGYEMABGEJMZ-MRJHHRETSA-N
XLogP4.23
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582234
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687455
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 41078689
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 98327440) is (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is WQBGYEMABGEJMZ-MRJHHRETSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-32-19-13-9-15(10-14-19)21-20(22(27)16-7-11-18(12-8-16)26(30)31)23(28)24(29)25(21)17-5-3-2-4-6-17/h2-14,21,27H,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 430.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98327440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).