(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H20Cl2N2O4 — CID 17379340

IUPAC(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-32-23-13-16(8-11-22(23)33-15-17-9-10-18(26)14-21(17)27)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-
InChIKeyTZJJUQNEEKXQKR-NDENLUEZSA-N
MW483.35 g/mol
LogP5.43
Rot. Bonds7

About (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 17379340) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID17379340
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-32-23-13-16(8-11-22(23)33-15-17-9-10-18(26)14-21(17)27)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-
InChIKeyTZJJUQNEEKXQKR-NDENLUEZSA-N
XLogP5.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 55.43
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-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3949317
(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 1016125
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 56693797
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
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
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 2284957

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 17379340) is (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is TZJJUQNEEKXQKR-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-2-32-23-13-16(8-11-22(23)33-15-17-9-10-18(26)14-21(17)27)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-.
What are the key properties of (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 483.35 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 17379340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).