4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C22H22BrClN2O4 — CID 4237537

IUPAC4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OC(C)CC
InChIInChI=1S/C22H22BrClN2O4/c1-4-13(3)30-20-17(29-5-2)12-14(18(23)19(20)24)11-16-21(27)25-26(22(16)28)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3,(H,25,27)
InChIKeyHCBNYNONXZJPJX-UHFFFAOYSA-N
MW493.79 g/mol
LogP5.14
Rot. Bonds7

About 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4237537) has the molecular formula C22H22BrClN2O4 and a molecular weight of 493.79 g/mol. Its IUPAC name is 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4237537
Molecular FormulaC22H22BrClN2O4
Molecular Weight493.79 g/mol
Exact Mass492.05
IUPAC Name4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OC(C)CC
InChIInChI=1S/C22H22BrClN2O4/c1-4-13(3)30-20-17(29-5-2)12-14(18(23)19(20)24)11-16-21(27)25-26(22(16)28)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3,(H,25,27)
InChIKeyHCBNYNONXZJPJX-UHFFFAOYSA-N
XLogP5.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.79
LogP ≤ 55.14
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4542769
(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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403400
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
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
(4Z)-4-[[2-[(2R)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551057
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4237537) is 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OC(C)CC.
What is the InChIKey of 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HCBNYNONXZJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O4/c1-4-13(3)30-20-17(29-5-2)12-14(18(23)19(20)24)11-16-21(27)25-26(22(16)28)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3,(H,25,27).
What are the key properties of 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 493.79 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4237537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).