3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

C24H16Br2N2O5 — CID 126404196

IUPAC3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c(OCc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C24H16Br2N2O5/c25-19-11-15(10-18-22(29)27-28(23(18)30)17-7-2-1-3-8-17)12-20(26)21(19)33-13-14-5-4-6-16(9-14)24(31)32/h1-12H,13H2,(H,27,29)(H,31,32)/b18-10-
InChIKeyLJOLTXMEGFYPGT-ZDLGFXPLSA-N
MW572.21 g/mol
LogP4.95
Rot. Bonds6

About 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126404196) has the molecular formula C24H16Br2N2O5 and a molecular weight of 572.21 g/mol. Its IUPAC name is 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126404196
Molecular FormulaC24H16Br2N2O5
Molecular Weight572.21 g/mol
Exact Mass569.94
IUPAC Name3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c(OCc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C24H16Br2N2O5/c25-19-11-15(10-18-22(29)27-28(23(18)30)17-7-2-1-3-8-17)12-20(26)21(19)33-13-14-5-4-6-16(9-14)24(31)32/h1-12H,13H2,(H,27,29)(H,31,32)/b18-10-
InChIKeyLJOLTXMEGFYPGT-ZDLGFXPLSA-N
XLogP4.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.21
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126403409
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
3-[5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3953129
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126404196) is 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)c(OCc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is LJOLTXMEGFYPGT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H16Br2N2O5/c25-19-11-15(10-18-22(29)27-28(23(18)30)17-7-2-1-3-8-17)12-20(26)21(19)33-13-14-5-4-6-16(9-14)24(31)32/h1-12H,13H2,(H,27,29)(H,31,32)/b18-10-.
What are the key properties of 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 572.21 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126404196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).