4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C21H18BrClN2O4 — CID 4542769

IUPAC4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1c(OCC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c1Cl
InChIInChI=1S/C21H18BrClN2O4/c1-3-10-29-19-16(28-4-2)12-13(17(22)18(19)23)11-15-20(26)24-25(21(15)27)14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10H2,2H3,(H,24,26)
InChIKeyYKKYBDWYWADHNL-UHFFFAOYSA-N
MW477.74 g/mol
LogP4.53
Rot. Bonds7

About 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4542769) has the molecular formula C21H18BrClN2O4 and a molecular weight of 477.74 g/mol. Its IUPAC name is 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4542769
Molecular FormulaC21H18BrClN2O4
Molecular Weight477.74 g/mol
Exact Mass476.01
IUPAC Name4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCOc1c(OCC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c1Cl
InChIInChI=1S/C21H18BrClN2O4/c1-3-10-29-19-16(28-4-2)12-13(17(22)18(19)23)11-15-20(26)24-25(21(15)27)14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10H2,2H3,(H,24,26)
InChIKeyYKKYBDWYWADHNL-UHFFFAOYSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.74
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4237537
(4Z)-4-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404039
[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
CID 126405095
(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403400
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126403409
(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403940
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3886806
2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126405455

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4542769) is 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCOc1c(OCC)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c1Cl.
What is the InChIKey of 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YKKYBDWYWADHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O4/c1-3-10-29-19-16(28-4-2)12-13(17(22)18(19)23)11-15-20(26)24-25(21(15)27)14-8-6-5-7-9-14/h3,5-9,11-12H,1,4,10H2,2H3,(H,24,26).
What are the key properties of 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 477.74 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4542769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).