(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C21H22N2O3 — CID 11221843

IUPAC(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)c1C
InChIInChI=1S/C21H22N2O3/c1-4-12-26-19-11-10-16(14(2)15(19)3)13-18-20(24)22-23(21(18)25)17-8-6-5-7-9-17/h5-11,13H,4,12H2,1-3H3,(H,22,24)/b18-13+
InChIKeyIOTSVTDSRATGSG-QGOAFFKASA-N
MW350.42 g/mol
LogP3.55
Rot. Bonds5

About (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 11221843) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID11221843
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)c1C
InChIInChI=1S/C21H22N2O3/c1-4-12-26-19-11-10-16(14(2)15(19)3)13-18-20(24)22-23(21(18)25)17-8-6-5-7-9-17/h5-11,13H,4,12H2,1-3H3,(H,22,24)/b18-13+
InChIKeyIOTSVTDSRATGSG-QGOAFFKASA-N
XLogP3.55
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 ≤ 53.55
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

(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69445935
(4Z)-4-[[2-(3-hydroxypropoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69446913
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860
ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
CID 11488880
(4Z)-4-[(2,3-dimethyl-4-pentylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11360457
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
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
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 11221843) is (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCCOc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)c1C.
What is the InChIKey of (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is IOTSVTDSRATGSG-QGOAFFKASA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-12-26-19-11-10-16(14(2)15(19)3)13-18-20(24)22-23(21(18)25)17-8-6-5-7-9-17/h5-11,13H,4,12H2,1-3H3,(H,22,24)/b18-13+.
What are the key properties of (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 350.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 11221843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).