ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C26H20N2O7 — CID 98375233

IUPACethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H20N2O7/c1-2-35-26(32)18-10-12-19(13-11-18)27-22(16-6-4-3-5-7-16)21(24(30)25(27)31)23(29)17-8-14-20(15-9-17)28(33)34/h3-15,22,29H,2H2,1H3/b23-21-/t22-/m0/s1
InChIKeyNQXUJRGQLOCAEN-VFJWVMJUSA-N
MW472.45 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 98375233) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID98375233
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Nameethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H20N2O7/c1-2-35-26(32)18-10-12-19(13-11-18)27-22(16-6-4-3-5-7-16)21(24(30)25(27)31)23(29)17-8-14-20(15-9-17)28(33)34/h3-15,22,29H,2H2,1H3/b23-21-/t22-/m0/s1
InChIKeyNQXUJRGQLOCAEN-VFJWVMJUSA-N
XLogP4.40
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.40
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

ethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3282251
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(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-phenylpyrrolidine-2,3-dione
CID 108638104
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 98375233) is ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is NQXUJRGQLOCAEN-VFJWVMJUSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-2-35-26(32)18-10-12-19(13-11-18)27-22(16-6-4-3-5-7-16)21(24(30)25(27)31)23(29)17-8-14-20(15-9-17)28(33)34/h3-15,22,29H,2H2,1H3/b23-21-/t22-/m0/s1.
What are the key properties of ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 472.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98375233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).