(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

C18H14BrClN2O4 — CID 1317999

IUPAC(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H14BrClN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)/b13-7+
InChIKeyFZDSRPKOEBQXPJ-NTUHNPAUSA-N
MW437.68 g/mol
LogP3.67
Rot. Bonds4

About (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1317999) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1317999
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Name(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C18H14BrClN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)/b13-7+
InChIKeyFZDSRPKOEBQXPJ-NTUHNPAUSA-N
XLogP3.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 98454902
(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1356432
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
(4E)-4-[[3-chloro-5-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6304325
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3451261
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
CID 2267871
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1317999) is (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is CCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is FZDSRPKOEBQXPJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)/b13-7+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 437.68 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1317999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).