methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate

C20H16BrClN2O5 — CID 126238997

IUPACmethyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-28-17(25)11-29-18-14(21)7-13(8-15(18)22)9-16-19(26)24(20(27)23-16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,23,27)/b16-9+
InChIKeyQFUGOZOAPVKUCN-CXUHLZMHSA-N
MW479.71 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate

methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate (PubChem CID 126238997) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
PubChem CID126238997
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Namemethyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-28-17(25)11-29-18-14(21)7-13(8-15(18)22)9-16-19(26)24(20(27)23-16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,23,27)/b16-9+
InChIKeyQFUGOZOAPVKUCN-CXUHLZMHSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 53.75
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'}

Analyze methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]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

methyl 2-[2-bromo-6-chloro-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126020314
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
CID 5453170
methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126242783
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-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126254959
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126245228
ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780
ethyl 2-[2-bromo-6-chloro-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254916
(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237348
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate (CID 126238997) is methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br.
What is the InChIKey of methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
The InChIKey is QFUGOZOAPVKUCN-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-28-17(25)11-29-18-14(21)7-13(8-15(18)22)9-16-19(26)24(20(27)23-16)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,23,27)/b16-9+.
What are the key properties of methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate?
methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate has a molecular weight of 479.71 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate is sourced from PubChem (CID 126238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).