3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C26H20BrClN2O6 — CID 126074836

IUPAC3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H20BrClN2O6/c1-2-35-22-12-16(10-20(27)23(22)36-14-15-5-3-6-17(9-15)25(32)33)11-21-24(31)30(26(34)29-21)19-8-4-7-18(28)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+
InChIKeySRPCHHRQAPTSCO-SRZZPIQSSA-N
MW571.81 g/mol
LogP5.88
Rot. Bonds8

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

3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126074836) has the molecular formula C26H20BrClN2O6 and a molecular weight of 571.81 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126074836
Molecular FormulaC26H20BrClN2O6
Molecular Weight571.81 g/mol
Exact Mass570.02
IUPAC Name3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H20BrClN2O6/c1-2-35-22-12-16(10-20(27)23(22)36-14-15-5-3-6-17(9-15)25(32)33)11-21-24(31)30(26(34)29-21)19-8-4-7-18(28)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+
InChIKeySRPCHHRQAPTSCO-SRZZPIQSSA-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'}

Analyze 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236639
3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126023126
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126071686
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126112078
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126110188
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126257336
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126078347
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
3-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 124531999

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126074836) is 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is SRPCHHRQAPTSCO-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H20BrClN2O6/c1-2-35-22-12-16(10-20(27)23(22)36-14-15-5-3-6-17(9-15)25(32)33)11-21-24(31)30(26(34)29-21)19-8-4-7-18(28)13-19/h3-13H,2,14H2,1H3,(H,29,34)(H,32,33)/b21-11+.
What are the key properties of 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?
3-[[2-bromo-4-[(E)-[1-(3-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 3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126074836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).