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

C25H20ClIN2O4 — CID 126412518

IUPAC(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClIN2O4/c1-2-32-22-14-17(13-21(27)23(22)33-15-16-8-10-18(26)11-9-16)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-
InChIKeyPMWJRZCUTLMOKB-NDENLUEZSA-N
MW574.80 g/mol
LogP5.38
Rot. Bonds7

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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126412518) has the molecular formula C25H20ClIN2O4 and a molecular weight of 574.80 g/mol. Its IUPAC name is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID126412518
Molecular FormulaC25H20ClIN2O4
Molecular Weight574.80 g/mol
Exact Mass574.02
IUPAC Name(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClIN2O4/c1-2-32-22-14-17(13-21(27)23(22)33-15-16-8-10-18(26)11-9-16)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-
InChIKeyPMWJRZCUTLMOKB-NDENLUEZSA-N
XLogP5.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
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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Related Compounds

(4Z)-4-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412920
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126413184
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405350
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 3953410
(4Z)-1-(4-chlorophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione
CID 1219050
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 4016243
(4E)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 98454902
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664224

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126412518) is (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is PMWJRZCUTLMOKB-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20ClIN2O4/c1-2-32-22-14-17(13-21(27)23(22)33-15-16-8-10-18(26)11-9-16)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)/b20-12-.
What are the key properties of (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 574.80 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126412518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).