(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H15FI2N2O3 — CID 126405350

IUPAC(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(OCc2ccc(F)cc2)c(I)c1
InChIInChI=1S/C23H15FI2N2O3/c24-16-8-6-14(7-9-16)13-31-21-19(25)11-15(12-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29)/b18-10-
InChIKeyULKPDIAGUQYCNQ-ZDLGFXPLSA-N
MW640.19 g/mol
LogP5.08
Rot. Bonds5

About (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126405350) has the molecular formula C23H15FI2N2O3 and a molecular weight of 640.19 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126405350
Molecular FormulaC23H15FI2N2O3
Molecular Weight640.19 g/mol
Exact Mass639.92
IUPAC Name(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(OCc2ccc(F)cc2)c(I)c1
InChIInChI=1S/C23H15FI2N2O3/c24-16-8-6-14(7-9-16)13-31-21-19(25)11-15(12-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29)/b18-10-
InChIKeyULKPDIAGUQYCNQ-ZDLGFXPLSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.19
LogP ≤ 55.08
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)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405393
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
(4Z)-4-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6293157

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126405350) is (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(OCc2ccc(F)cc2)c(I)c1.
What is the InChIKey of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ULKPDIAGUQYCNQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H15FI2N2O3/c24-16-8-6-14(7-9-16)13-31-21-19(25)11-15(12-20(21)26)10-18-22(29)27-28(23(18)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,27,29)/b18-10-.
What are the key properties of (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 640.19 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126405350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).