4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C26H20BrClN2O6 — CID 126173726

IUPAC4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20BrClN2O6/c1-2-35-22-13-16(11-20(27)23(22)36-14-15-3-5-17(6-4-15)25(32)33)12-21-24(31)30(26(34)29-21)19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-12+
InChIKeyLDQJJLIXUFKRKP-CIAFOILYSA-N
MW571.81 g/mol
LogP5.88
Rot. Bonds8

About 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126173726) has the molecular formula C26H20BrClN2O6 and a molecular weight of 571.81 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126173726
Molecular FormulaC26H20BrClN2O6
Molecular Weight571.81 g/mol
Exact Mass570.02
IUPAC Name4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H20BrClN2O6/c1-2-35-22-13-16(11-20(27)23(22)36-14-15-3-5-17(6-4-15)25(32)33)12-21-24(31)30(26(34)29-21)19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-12+
InChIKeyLDQJJLIXUFKRKP-CIAFOILYSA-N
XLogP5.88
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 55.88
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

(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126257336
4-[[2-bromo-4-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126196138
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178845
3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126074836
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-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179428
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126178535
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126180738
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126076312
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126078715

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126173726) is 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is LDQJJLIXUFKRKP-CIAFOILYSA-N. The full InChI is InChI=1S/C26H20BrClN2O6/c1-2-35-22-13-16(11-20(27)23(22)36-14-15-3-5-17(6-4-15)25(32)33)12-21-24(31)30(26(34)29-21)19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-12+.
What are the key properties of 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 571.81 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126173726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).