(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

C18H15IN2O3 — CID 1238277

IUPAC(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H15IN2O3/c1-2-24-16-6-4-3-5-12(16)11-15-17(22)20-21(18(15)23)14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,22)/b15-11+
InChIKeyXRUVBWYKRLIONN-RVDMUPIBSA-N
MW434.23 g/mol
LogP3.15
Rot. Bonds4

About (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione

(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (PubChem CID 1238277) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
PubChem CID1238277
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
SMILESCCOc1ccccc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O
InChIInChI=1S/C18H15IN2O3/c1-2-24-16-6-4-3-5-12(16)11-15-17(22)20-21(18(15)23)14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,22)/b15-11+
InChIKeyXRUVBWYKRLIONN-RVDMUPIBSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
ethyl 2-[2-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 4295043
(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253512
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1051572
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
4-[[4-(dimethylamino)-2-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4539078
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione (CID 1238277) is (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is CCOc1ccccc1/C=C1\C(=O)NN(c2ccc(I)cc2)C1=O.
What is the InChIKey of (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
The InChIKey is XRUVBWYKRLIONN-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H15IN2O3/c1-2-24-16-6-4-3-5-12(16)11-15-17(22)20-21(18(15)23)14-9-7-13(19)8-10-14/h3-11H,2H2,1H3,(H,20,22)/b15-11+.
What are the key properties of (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione?
(4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione has a molecular weight of 434.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-ethoxyphenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 1238277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).