[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

C22H20N2O7 — CID 108663540

IUPAC[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20N2O7/c1-3-12-23-19(14-6-10-17(11-7-14)31-13(2)25)18(21(27)22(23)28)20(26)15-4-8-16(9-5-15)24(29)30/h4-11,19,26H,3,12H2,1-2H3/b20-18-
InChIKeyHXPIQVAVIYZINV-ZZEZOPTASA-N
MW424.41 g/mol
LogP3.35
Rot. Bonds6

About [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663540) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663540
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H20N2O7/c1-3-12-23-19(14-6-10-17(11-7-14)31-13(2)25)18(21(27)22(23)28)20(26)15-4-8-16(9-5-15)24(29)30/h4-11,19,26H,3,12H2,1-2H3/b20-18-
InChIKeyHXPIQVAVIYZINV-ZZEZOPTASA-N
XLogP3.35
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.35
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

[4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663552
1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4020954
(4E,5R)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98317977
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40502932
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811526
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3726593
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40846051

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663540) is [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is HXPIQVAVIYZINV-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H20N2O7/c1-3-12-23-19(14-6-10-17(11-7-14)31-13(2)25)18(21(27)22(23)28)20(26)15-4-8-16(9-5-15)24(29)30/h4-11,19,26H,3,12H2,1-2H3/b20-18-.
What are the key properties of [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 424.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).