2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C25H19ClFN3O5 — CID 6082185

IUPAC2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H19ClFN3O5/c1-34-21-13-16(26)11-15(23(21)35-14-22(31)28-18-9-7-17(27)8-10-18)12-20-24(32)29-30(25(20)33)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b20-12+
InChIKeyYKZGGMBQGCBOOW-UDWIEESQSA-N
MW495.89 g/mol
LogP3.97
Rot. Bonds7

About 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 6082185) has the molecular formula C25H19ClFN3O5 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID6082185
Molecular FormulaC25H19ClFN3O5
Molecular Weight495.89 g/mol
Exact Mass495.10
IUPAC Name2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H19ClFN3O5/c1-34-21-13-16(26)11-15(23(21)35-14-22(31)28-18-9-7-17(27)8-10-18)12-20-24(32)29-30(25(20)33)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b20-12+
InChIKeyYKZGGMBQGCBOOW-UDWIEESQSA-N
XLogP3.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', '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

2-[4-bromo-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126413056
2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126405455
N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126413353
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126404052
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 6082185) is 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is YKZGGMBQGCBOOW-UDWIEESQSA-N. The full InChI is InChI=1S/C25H19ClFN3O5/c1-34-21-13-16(26)11-15(23(21)35-14-22(31)28-18-9-7-17(27)8-10-18)12-20-24(32)29-30(25(20)33)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,28,31)(H,29,32)/b20-12+.
What are the key properties of 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 495.89 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 6082185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).