ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate

C23H22BrClN2O6 — CID 3421212

IUPACethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H22BrClN2O6/c1-3-31-19-11-15(9-17(25)21(19)33-13-20(28)32-4-2)10-18-22(29)27(23(30)26-18)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,26,30)
InChIKeyPRFCRADYSZLLHZ-UHFFFAOYSA-N
MW537.79 g/mol
LogP4.54
Rot. Bonds9

About ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate

ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate (PubChem CID 3421212) has the molecular formula C23H22BrClN2O6 and a molecular weight of 537.79 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
PubChem CID3421212
Molecular FormulaC23H22BrClN2O6
Molecular Weight537.79 g/mol
Exact Mass536.03
IUPAC Nameethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H22BrClN2O6/c1-3-31-19-11-15(9-17(25)21(19)33-13-20(28)32-4-2)10-18-22(29)27(23(30)26-18)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,26,30)
InChIKeyPRFCRADYSZLLHZ-UHFFFAOYSA-N
XLogP4.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.79
LogP ≤ 54.54
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'}

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Related Compounds

ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
3-[(4-bromophenyl)methyl]-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2910779
methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403775
ethyl 2-[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 126021120
ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780
ethyl 2-[2-chloro-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126248103
(5E)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126248848
methyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248806
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126026969
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126254959
ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126130724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate (CID 3421212) is ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC.
What is the InChIKey of ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate?
The InChIKey is PRFCRADYSZLLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O6/c1-3-31-19-11-15(9-17(25)21(19)33-13-20(28)32-4-2)10-18-22(29)27(23(30)26-18)12-14-5-7-16(24)8-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,26,30).
What are the key properties of ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate?
ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate has a molecular weight of 537.79 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 3421212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).