[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate

C26H20N2O7 — CID 5197652

IUPAC[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O7/c1-2-32-22-13-16(12-19-24(29)27-28(25(19)30)18-6-4-3-5-7-18)8-10-21(22)35-26(31)17-9-11-20-23(14-17)34-15-33-20/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyYWARXQPFURVDLW-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.49
Rot. Bonds6

About [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 5197652) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID5197652
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N2O7/c1-2-32-22-13-16(12-19-24(29)27-28(25(19)30)18-6-4-3-5-7-18)8-10-21(22)35-26(31)17-9-11-20-23(14-17)34-15-33-20/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyYWARXQPFURVDLW-UHFFFAOYSA-N
XLogP3.49
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
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-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
[2-ethoxy-4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4223289
ethyl 4-[(4Z)-4-[(4-acetyloxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 134612750

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 5197652) is [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is YWARXQPFURVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-2-32-22-13-16(12-19-24(29)27-28(25(19)30)18-6-4-3-5-7-18)8-10-21(22)35-26(31)17-9-11-20-23(14-17)34-15-33-20/h3-14H,2,15H2,1H3,(H,27,29).
What are the key properties of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 472.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 5197652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).