ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate

C22H20BrFN2O6 — CID 126105121

IUPACethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C22H20BrFN2O6/c1-3-31-19(27)12-32-20-15(23)8-13(10-18(20)30-2)9-17-21(28)26(22(29)25-17)11-14-6-4-5-7-16(14)24/h4-10H,3,11-12H2,1-2H3,(H,25,29)/b17-9+
InChIKeyPHSDUYVPTKXIOG-RQZCQDPDSA-N
MW507.31 g/mol
LogP3.63
Rot. Bonds8

About ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126105121) has the molecular formula C22H20BrFN2O6 and a molecular weight of 507.31 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID126105121
Molecular FormulaC22H20BrFN2O6
Molecular Weight507.31 g/mol
Exact Mass506.05
IUPAC Nameethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C22H20BrFN2O6/c1-3-31-19(27)12-32-20-15(23)8-13(10-18(20)30-2)9-17-21(28)26(22(29)25-17)11-14-6-4-5-7-16(14)24/h4-10H,3,11-12H2,1-2H3,(H,25,29)/b17-9+
InChIKeyPHSDUYVPTKXIOG-RQZCQDPDSA-N
XLogP3.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate 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

2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126071018
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126077167
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126104379
methyl 2-[4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126109679
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126235533
ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126378828
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
2-[2-bromo-4-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 5200642
ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1308213
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1306586
methyl 2-[2-bromo-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126251820
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126024001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126105121) is ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is PHSDUYVPTKXIOG-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H20BrFN2O6/c1-3-31-19(27)12-32-20-15(23)8-13(10-18(20)30-2)9-17-21(28)26(22(29)25-17)11-14-6-4-5-7-16(14)24/h4-10H,3,11-12H2,1-2H3,(H,25,29)/b17-9+.
What are the key properties of ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 507.31 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126105121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).