(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C21H22N2O3 — CID 69449010

IUPAC(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C21H22N2O3/c1-14(2)13-26-19-10-9-16(11-15(19)3)12-18-20(24)22-23(21(18)25)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,22,24)/b18-12-
InChIKeyZDCJYLLAQLCVCG-PDGQHHTCSA-N
MW350.42 g/mol
LogP3.49
Rot. Bonds5

About (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 69449010) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID69449010
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(C)C
InChIInChI=1S/C21H22N2O3/c1-14(2)13-26-19-10-9-16(11-15(19)3)12-18-20(24)22-23(21(18)25)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,22,24)/b18-12-
InChIKeyZDCJYLLAQLCVCG-PDGQHHTCSA-N
XLogP3.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
(4Z)-4-[(3-iodo-4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551951
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-4-[(3-methyl-4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrazolidine-3,5-dione
CID 69447547
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
ethyl 2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoate
CID 3505678
ethyl (2R)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodophenoxy]propanoate
CID 126406061
4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3886806

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 69449010) is (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ZDCJYLLAQLCVCG-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)13-26-19-10-9-16(11-15(19)3)12-18-20(24)22-23(21(18)25)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,22,24)/b18-12-.
What are the key properties of (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 350.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 69449010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).