[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate

C20H16Br2N2O5 — CID 126405095

IUPAC[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C20H16Br2N2O5/c1-3-28-15-10-12(16(21)17(22)18(15)29-11(2)25)9-14-19(26)23-24(20(14)27)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,23,26)/b14-9-
InChIKeyTVTNWDCUMGXMGG-ZROIWOOFSA-N
MW524.17 g/mol
LogP4.00
Rot. Bonds5

About [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate

[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate (PubChem CID 126405095) has the molecular formula C20H16Br2N2O5 and a molecular weight of 524.17 g/mol. Its IUPAC name is [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
PubChem CID126405095
Molecular FormulaC20H16Br2N2O5
Molecular Weight524.17 g/mol
Exact Mass521.94
IUPAC Name[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C20H16Br2N2O5/c1-3-28-15-10-12(16(21)17(22)18(15)29-11(2)25)9-14-19(26)23-24(20(14)27)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,23,26)/b14-9-
InChIKeyTVTNWDCUMGXMGG-ZROIWOOFSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126403409
(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403400
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4542769
4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4237537
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
(4Z)-4-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404039
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366

Frequently Asked Questions

What is the IUPAC name of [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate?
The IUPAC name of [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate (CID 126405095) is [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate.
What is the SMILES notation for [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate?
The canonical SMILES for [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OC(C)=O.
What is the InChIKey of [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate?
The InChIKey is TVTNWDCUMGXMGG-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H16Br2N2O5/c1-3-28-15-10-12(16(21)17(22)18(15)29-11(2)25)9-14-19(26)23-24(20(14)27)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,23,26)/b14-9-.
What are the key properties of [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate?
[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate has a molecular weight of 524.17 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 126405095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).