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

C18H16N2O4 — CID 686465

IUPAC(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C18H16N2O4/c1-23-15-10-6-7-12(16(15)24-2)11-14-17(21)19-20(18(14)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,21)/b14-11+
InChIKeyQYKFXJGSUZEMRR-SDNWHVSQSA-N
MW324.34 g/mol
LogP2.17
Rot. Bonds4

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

(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 686465) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID686465
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OC
InChIInChI=1S/C18H16N2O4/c1-23-15-10-6-7-12(16(15)24-2)11-14-17(21)19-20(18(14)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,21)/b14-11+
InChIKeyQYKFXJGSUZEMRR-SDNWHVSQSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.17
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-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 124552403
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2853414
(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6309285
(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550084

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 686465) is (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OC.
What is the InChIKey of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is QYKFXJGSUZEMRR-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-15-10-6-7-12(16(15)24-2)11-14-17(21)19-20(18(14)22)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,21)/b14-11+.
What are the key properties of (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 686465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).