(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

C17H12FIN2O4 — CID 1018284

IUPAC(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O
InChIInChI=1S/C17H12FIN2O4/c1-25-14-8-9(7-13(19)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,20,23)/b12-6+
InChIKeyHXAJHFMLVBILNT-WUXMJOGZSA-N
MW454.20 g/mol
LogP2.61
Rot. Bonds3

About (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 1018284) has the molecular formula C17H12FIN2O4 and a molecular weight of 454.20 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID1018284
Molecular FormulaC17H12FIN2O4
Molecular Weight454.20 g/mol
Exact Mass453.98
IUPAC Name(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O
InChIInChI=1S/C17H12FIN2O4/c1-25-14-8-9(7-13(19)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,20,23)/b12-6+
InChIKeyHXAJHFMLVBILNT-WUXMJOGZSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 1018284) is (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(I)c1O.
What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is HXAJHFMLVBILNT-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H12FIN2O4/c1-25-14-8-9(7-13(19)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,20,23)/b12-6+.
What are the key properties of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 454.20 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1018284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).