4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione

C19H16N2O5 — CID 3595366

IUPAC4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc2c(cc1C=C1C(=O)NN(c3ccccc3)C1=O)OCO2
InChIInChI=1S/C19H16N2O5/c1-2-24-15-10-17-16(25-11-26-17)9-12(15)8-14-18(22)20-21(19(14)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyUYMHVXYDTPRKCV-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.28
Rot. Bonds4

About 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3595366) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3595366
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc2c(cc1C=C1C(=O)NN(c3ccccc3)C1=O)OCO2
InChIInChI=1S/C19H16N2O5/c1-2-24-15-10-17-16(25-11-26-17)9-12(15)8-14-18(22)20-21(19(14)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyUYMHVXYDTPRKCV-UHFFFAOYSA-N
XLogP2.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 5197652
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1238277
(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550084
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214148
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104208
(4Z)-4-[(3-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414045

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3595366) is 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc2c(cc1C=C1C(=O)NN(c3ccccc3)C1=O)OCO2.
What is the InChIKey of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is UYMHVXYDTPRKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-24-15-10-17-16(25-11-26-17)9-12(15)8-14-18(22)20-21(19(14)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,22).
What are the key properties of 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 352.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3595366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).