3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C28H25BrN2O6 — CID 126236639

IUPAC3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25BrN2O6/c1-3-36-24-14-20(12-22(29)25(24)37-16-19-5-4-6-21(11-19)27(33)34)13-23-26(32)31(28(35)30-23)15-18-9-7-17(2)8-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,35)(H,33,34)/b23-13+
InChIKeyDIAASFRBSWKEQL-YDZHTSKRSA-N
MW565.42 g/mol
LogP5.53
Rot. Bonds9

About 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126236639) has the molecular formula C28H25BrN2O6 and a molecular weight of 565.42 g/mol. Its IUPAC name is 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126236639
Molecular FormulaC28H25BrN2O6
Molecular Weight565.42 g/mol
Exact Mass564.09
IUPAC Name3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25BrN2O6/c1-3-36-24-14-20(12-22(29)25(24)37-16-19-5-4-6-21(11-19)27(33)34)13-23-26(32)31(28(35)30-23)15-18-9-7-17(2)8-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,35)(H,33,34)/b23-13+
InChIKeyDIAASFRBSWKEQL-YDZHTSKRSA-N
XLogP5.53
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.42
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236289
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126074836
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126204955
(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126243022
3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126256539
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
3-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126029843
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126238805
3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126146287

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126236639) is 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is DIAASFRBSWKEQL-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H25BrN2O6/c1-3-36-24-14-20(12-22(29)25(24)37-16-19-5-4-6-21(11-19)27(33)34)13-23-26(32)31(28(35)30-23)15-18-9-7-17(2)8-10-18/h4-14H,3,15-16H2,1-2H3,(H,30,35)(H,33,34)/b23-13+.
What are the key properties of 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 565.42 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126236639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).