(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C25H20N2O6 — CID 124550084

IUPAC(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N2O6/c1-30-21-9-5-6-17(23(21)31-14-16-10-11-20-22(12-16)33-15-32-20)13-19-24(28)26-27(25(19)29)18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,26,28)/b19-13-
InChIKeyQSLGLRUCOORRHC-UYRXBGFRSA-N
MW444.44 g/mol
LogP3.46
Rot. Bonds6

About (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 124550084) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID124550084
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N2O6/c1-30-21-9-5-6-17(23(21)31-14-16-10-11-20-22(12-16)33-15-32-20)13-19-24(28)26-27(25(19)29)18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,26,28)/b19-13-
InChIKeyQSLGLRUCOORRHC-UYRXBGFRSA-N
XLogP3.46
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 124552403
4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192878
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 124550084) is (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is QSLGLRUCOORRHC-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-30-21-9-5-6-17(23(21)31-14-16-10-11-20-22(12-16)33-15-32-20)13-19-24(28)26-27(25(19)29)18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,26,28)/b19-13-.
What are the key properties of (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 444.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 124550084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).