(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione

C21H19FN2O7 — CID 108648994

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19FN2O7/c1-3-8-23-18(11-4-6-15(25)14(9-11)24(29)30)17(20(27)21(23)28)19(26)13-10-12(22)5-7-16(13)31-2/h4-7,9-10,18,25-26H,3,8H2,1-2H3/b19-17+
InChIKeyKAICLJWIUFUCAI-HTXNQAPBSA-N
MW430.39 g/mol
LogP3.28
Rot. Bonds6

About (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108648994) has the molecular formula C21H19FN2O7 and a molecular weight of 430.39 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108648994
Molecular FormulaC21H19FN2O7
Molecular Weight430.39 g/mol
Exact Mass430.12
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19FN2O7/c1-3-8-23-18(11-4-6-15(25)14(9-11)24(29)30)17(20(27)21(23)28)19(26)13-10-12(22)5-7-16(13)31-2/h4-7,9-10,18,25-26H,3,8H2,1-2H3/b19-17+
InChIKeyKAICLJWIUFUCAI-HTXNQAPBSA-N
XLogP3.28
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664109
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648932
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620657
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644270
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664022
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621420
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695975
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682558
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585375
(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695980
(4E)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108691437

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione (CID 108648994) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is KAICLJWIUFUCAI-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H19FN2O7/c1-3-8-23-18(11-4-6-15(25)14(9-11)24(29)30)17(20(27)21(23)28)19(26)13-10-12(22)5-7-16(13)31-2/h4-7,9-10,18,25-26H,3,8H2,1-2H3/b19-17+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 430.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108648994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).