4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

C21H18Br2N2O5 — CID 126235070

IUPAC4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O
InChIInChI=1S/C21H18Br2N2O5/c1-2-7-25-19(26)17(24-21(25)29)10-13-8-15(22)18(16(23)9-13)30-11-12-3-5-14(6-4-12)20(27)28/h3-6,8-10H,2,7,11H2,1H3,(H,24,29)(H,27,28)/b17-10+
InChIKeyGMPMUHPMMDIIIB-LICLKQGHSA-N
MW538.19 g/mol
LogP4.79
Rot. Bonds7

About 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126235070) has the molecular formula C21H18Br2N2O5 and a molecular weight of 538.19 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126235070
Molecular FormulaC21H18Br2N2O5
Molecular Weight538.19 g/mol
Exact Mass535.96
IUPAC Name4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O
InChIInChI=1S/C21H18Br2N2O5/c1-2-7-25-19(26)17(24-21(25)29)10-13-8-15(22)18(16(23)9-13)30-11-12-3-5-14(6-4-12)20(27)28/h3-6,8-10H,2,7,11H2,1H3,(H,24,29)(H,27,28)/b17-10+
InChIKeyGMPMUHPMMDIIIB-LICLKQGHSA-N
XLogP4.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.19
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505
4-[[2,6-dibromo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126029364
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126227150
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126178544
3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236639
(5E)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126240175
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126235070) is 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O.
What is the InChIKey of 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is GMPMUHPMMDIIIB-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18Br2N2O5/c1-2-7-25-19(26)17(24-21(25)29)10-13-8-15(22)18(16(23)9-13)30-11-12-3-5-14(6-4-12)20(27)28/h3-6,8-10H,2,7,11H2,1H3,(H,24,29)(H,27,28)/b17-10+.
What are the key properties of 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 538.19 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126235070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).