(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H22N2O6 — CID 108575755

IUPAC(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N2O6/c1-3-16-7-11-19(12-8-16)27-23(17-9-13-21(34-2)14-10-17)22(25(30)26(27)31)24(29)18-5-4-6-20(15-18)28(32)33/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyVYABZABXXVOUIS-GYHWCHFESA-N
MW458.47 g/mol
LogP4.79
Rot. Bonds6

About (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108575755) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108575755
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H22N2O6/c1-3-16-7-11-19(12-8-16)27-23(17-9-13-21(34-2)14-10-17)22(25(30)26(27)31)24(29)18-5-4-6-20(15-18)28(32)33/h4-15,23,29H,3H2,1-2H3/b24-22-
InChIKeyVYABZABXXVOUIS-GYHWCHFESA-N
XLogP4.79
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.79
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

ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697639
N-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683635
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108683206
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675139
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629220
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4E)-1-(3,5-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108682867
2-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683559

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108575755) is (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VYABZABXXVOUIS-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O6/c1-3-16-7-11-19(12-8-16)27-23(17-9-13-21(34-2)14-10-17)22(25(30)26(27)31)24(29)18-5-4-6-20(15-18)28(32)33/h4-15,23,29H,3H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108575755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).