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

C25H18BrClFN3O5 — CID 126405455

IUPAC2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H18BrClFN3O5/c1-35-19-11-14(10-18-24(33)30-31(25(18)34)17-8-3-2-4-9-17)21(26)22(27)23(19)36-13-20(32)29-16-7-5-6-15(28)12-16/h2-12H,13H2,1H3,(H,29,32)(H,30,33)/b18-10-
InChIKeyVELIFUVDKWNBRQ-ZDLGFXPLSA-N
MW574.79 g/mol
LogP4.73
Rot. Bonds7

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

2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126405455) has the molecular formula C25H18BrClFN3O5 and a molecular weight of 574.79 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID126405455
Molecular FormulaC25H18BrClFN3O5
Molecular Weight574.79 g/mol
Exact Mass573.01
IUPAC Name2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C25H18BrClFN3O5/c1-35-19-11-14(10-18-24(33)30-31(25(18)34)17-8-3-2-4-9-17)21(26)22(27)23(19)36-13-20(32)29-16-7-5-6-15(28)12-16/h2-12H,13H2,1H3,(H,29,32)(H,30,33)/b18-10-
InChIKeyVELIFUVDKWNBRQ-ZDLGFXPLSA-N
XLogP4.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 54.73
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-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 3616256
(4Z)-4-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404039
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-(3-fluorophenyl)acetamide
CID 126409466
(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403940
N-(4-chlorophenyl)-2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126413353
4-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4542769
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
4-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4590033
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
2-[2-bromo-4-chloro-6-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126404052

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126405455) is 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is VELIFUVDKWNBRQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H18BrClFN3O5/c1-35-19-11-14(10-18-24(33)30-31(25(18)34)17-8-3-2-4-9-17)21(26)22(27)23(19)36-13-20(32)29-16-7-5-6-15(28)12-16/h2-12H,13H2,1H3,(H,29,32)(H,30,33)/b18-10-.
What are the key properties of 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?
2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 574.79 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126405455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).