(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione

C19H17N3O6 — CID 1317974

IUPAC(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2\C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-3-28-16-10-12(9-15(17(16)23)22(26)27)8-14-18(24)20-21(19(14)25)13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,20,24)/b14-8+
InChIKeyVYXXDUZYWJYCGC-RIYZIHGNSA-N
MW383.36 g/mol
LogP2.47
Rot. Bonds5

About (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione

(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 1317974) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
PubChem CID1317974
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2\C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O6/c1-3-28-16-10-12(9-15(17(16)23)22(26)27)8-14-18(24)20-21(19(14)25)13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,20,24)/b14-8+
InChIKeyVYXXDUZYWJYCGC-RIYZIHGNSA-N
XLogP2.47
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6814047
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione (CID 1317974) is (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione is CCOc1cc(/C=C2\C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is VYXXDUZYWJYCGC-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-3-28-16-10-12(9-15(17(16)23)22(26)27)8-14-18(24)20-21(19(14)25)13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,20,24)/b14-8+.
What are the key properties of (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 383.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1317974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).