(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C26H23BrN2O4 — CID 989508

IUPAC(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C26H23BrN2O4/c1-3-32-23-15-18(14-22(27)24(23)33-16-19-10-8-7-9-17(19)2)13-21-25(30)28-29(26(21)31)20-11-5-4-6-12-20/h4-15H,3,16H2,1-2H3,(H,28,30)/b21-13-
InChIKeyNIUDXUDKIQNQBS-BKUYFWCQSA-N
MW507.38 g/mol
LogP5.20
Rot. Bonds7

About (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 989508) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID989508
Molecular FormulaC26H23BrN2O4
Molecular Weight507.38 g/mol
Exact Mass506.08
IUPAC Name(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C26H23BrN2O4/c1-3-32-23-15-18(14-22(27)24(23)33-16-19-10-8-7-9-17(19)2)13-21-25(30)28-29(26(21)31)20-11-5-4-6-12-20/h4-15H,3,16H2,1-2H3,(H,28,30)/b21-13-
InChIKeyNIUDXUDKIQNQBS-BKUYFWCQSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.20
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

(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 1310862
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4070399
(4Z)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403400
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
CID 2267871

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 989508) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is NIUDXUDKIQNQBS-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-3-32-23-15-18(14-22(27)24(23)33-16-19-10-8-7-9-17(19)2)13-21-25(30)28-29(26(21)31)20-11-5-4-6-12-20/h4-15H,3,16H2,1-2H3,(H,28,30)/b21-13-.
What are the key properties of (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 507.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 989508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).