ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C20H15Br2ClN2O5 — CID 126180679

IUPACethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br
InChIInChI=1S/C20H15Br2ClN2O5/c1-2-29-17(26)10-30-18-14(21)7-11(8-15(18)22)9-16-19(27)25(20(28)24-16)13-5-3-12(23)4-6-13/h3-9H,2,10H2,1H3,(H,24,28)/b16-9+
InChIKeySBAVYCAPMQHLJO-CXUHLZMHSA-N
MW558.61 g/mol
LogP4.90
Rot. Bonds6

About ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126180679) has the molecular formula C20H15Br2ClN2O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID126180679
Molecular FormulaC20H15Br2ClN2O5
Molecular Weight558.61 g/mol
Exact Mass555.90
IUPAC Nameethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br
InChIInChI=1S/C20H15Br2ClN2O5/c1-2-29-17(26)10-30-18-14(21)7-11(8-15(18)22)9-16-19(27)25(20(28)24-16)13-5-3-12(23)4-6-13/h3-9H,2,10H2,1H3,(H,24,28)/b16-9+
InChIKeySBAVYCAPMQHLJO-CXUHLZMHSA-N
XLogP4.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126259679
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126254959
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
(5E)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126237589
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126257336
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178845
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126180738
ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 21169093
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126250470
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179428
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126180679) is ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br.
What is the InChIKey of ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is SBAVYCAPMQHLJO-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H15Br2ClN2O5/c1-2-29-17(26)10-30-18-14(21)7-11(8-15(18)22)9-16-19(27)25(20(28)24-16)13-5-3-12(23)4-6-13/h3-9H,2,10H2,1H3,(H,24,28)/b16-9+.
What are the key properties of ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 558.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dibromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126180679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).