4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C28H23N3O8 — CID 108682674

IUPAC4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c(OCC)c1
InChIInChI=1S/C28H23N3O8/c1-3-38-19-10-11-20(23(14-19)39-4-2)26(33)24-25(17-7-12-22(32)21(13-17)31(36)37)30(28(35)27(24)34)18-8-5-16(15-29)6-9-18/h5-14,25,32-33H,3-4H2,1-2H3/b26-24-
InChIKeyYDQHDMIGGOEHCY-LCUIJRPUSA-N
MW529.51 g/mol
LogP4.60
Rot. Bonds8

About 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108682674) has the molecular formula C28H23N3O8 and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108682674
Molecular FormulaC28H23N3O8
Molecular Weight529.51 g/mol
Exact Mass529.15
IUPAC Name4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c(OCC)c1
InChIInChI=1S/C28H23N3O8/c1-3-38-19-10-11-20(23(14-19)39-4-2)26(33)24-25(17-7-12-22(32)21(13-17)31(36)37)30(28(35)27(24)34)18-8-5-16(15-29)6-9-18/h5-14,25,32-33H,3-4H2,1-2H3/b26-24-
InChIKeyYDQHDMIGGOEHCY-LCUIJRPUSA-N
XLogP4.60
TPSA163.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682663
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670868
4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670591
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716096
4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682710
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1,5-bis[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668434
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682558
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704630
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715836
(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605058

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108682674) is 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c(OCC)c1.
What is the InChIKey of 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is YDQHDMIGGOEHCY-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H23N3O8/c1-3-38-19-10-11-20(23(14-19)39-4-2)26(33)24-25(17-7-12-22(32)21(13-17)31(36)37)30(28(35)27(24)34)18-8-5-16(15-29)6-9-18/h5-14,25,32-33H,3-4H2,1-2H3/b26-24-.
What are the key properties of 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 529.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).