[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate

C20H17IN2O5 — CID 3953410

IUPAC[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C20H17IN2O5/c1-3-27-17-11-13(10-16(21)18(17)28-12(2)24)9-15-19(25)22-23(20(15)26)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,22,25)
InChIKeyBTKZSJDVUPADMA-UHFFFAOYSA-N
MW492.27 g/mol
LogP3.08
Rot. Bonds5

About [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate

[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate (PubChem CID 3953410) has the molecular formula C20H17IN2O5 and a molecular weight of 492.27 g/mol. Its IUPAC name is [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate.

Molecular Properties

Compound Name[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
PubChem CID3953410
Molecular FormulaC20H17IN2O5
Molecular Weight492.27 g/mol
Exact Mass492.02
IUPAC Name[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
SMILESCCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C20H17IN2O5/c1-3-27-17-11-13(10-16(21)18(17)28-12(2)24)9-15-19(25)22-23(20(15)26)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,22,25)
InChIKeyBTKZSJDVUPADMA-UHFFFAOYSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.08
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': 'iodine', '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-ethoxy-6-iodophenyl] acetate
CID 124550138
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenyl] acetate
CID 126405095
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
(4E)-4-[[3-chloro-5-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6304325
(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
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate?
The IUPAC name of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate (CID 3953410) is [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate.
What is the SMILES notation for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate?
The canonical SMILES for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate is CCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate?
The InChIKey is BTKZSJDVUPADMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN2O5/c1-3-27-17-11-13(10-16(21)18(17)28-12(2)24)9-15-19(25)22-23(20(15)26)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,22,25).
What are the key properties of [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate?
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate has a molecular weight of 492.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate is sourced from PubChem (CID 3953410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).