(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C25H22N2O4 — CID 126408189

IUPAC(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-30-23-16-19(13-14-22(23)31-17-18-9-5-3-6-10-18)15-21-24(28)26-27(25(21)29)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,26,28)/b21-15-
InChIKeyASXLYIRBZIQAFE-QNGOZBTKSA-N
MW414.46 g/mol
LogP4.13
Rot. Bonds7

About (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126408189) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126408189
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-30-23-16-19(13-14-22(23)31-17-18-9-5-3-6-10-18)15-21-24(28)26-27(25(21)29)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,26,28)/b21-15-
InChIKeyASXLYIRBZIQAFE-QNGOZBTKSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.13
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-[(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-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126408189) is (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ASXLYIRBZIQAFE-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-30-23-16-19(13-14-22(23)31-17-18-9-5-3-6-10-18)15-21-24(28)26-27(25(21)29)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,26,28)/b21-15-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 414.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126408189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).