(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H15Cl2IN2O3 — CID 126405393

IUPAC(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1
InChIInChI=1S/C23H15Cl2IN2O3/c24-18-8-6-15(11-19(18)25)13-31-21-9-7-14(12-20(21)26)10-17-22(29)27-28(23(17)30)16-4-2-1-3-5-16/h1-12H,13H2,(H,27,29)/b17-10-
InChIKeyUPTWXMPZLLHHFA-YVLHZVERSA-N
MW565.19 g/mol
LogP5.64
Rot. Bonds5

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

(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126405393) has the molecular formula C23H15Cl2IN2O3 and a molecular weight of 565.19 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126405393
Molecular FormulaC23H15Cl2IN2O3
Molecular Weight565.19 g/mol
Exact Mass563.95
IUPAC Name(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1
InChIInChI=1S/C23H15Cl2IN2O3/c24-18-8-6-15(11-19(18)25)13-31-21-9-7-14(12-20(21)26)10-17-22(29)27-28(23(17)30)16-4-2-1-3-5-16/h1-12H,13H2,(H,27,29)/b17-10-
InChIKeyUPTWXMPZLLHHFA-YVLHZVERSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.19
LogP ≤ 55.64
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

4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3541278
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405350
(4Z)-4-[(3-iodo-4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551951
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412518
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3949317
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 5029168
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-4-benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748300

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126405393) is (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1.
What is the InChIKey of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is UPTWXMPZLLHHFA-YVLHZVERSA-N. The full InChI is InChI=1S/C23H15Cl2IN2O3/c24-18-8-6-15(11-19(18)25)13-31-21-9-7-14(12-20(21)26)10-17-22(29)27-28(23(17)30)16-4-2-1-3-5-16/h1-12H,13H2,(H,27,29)/b17-10-.
What are the key properties of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 565.19 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126405393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).