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

C16H17BrN2O5 — CID 126245063

IUPACethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC)C1=O
InChIInChI=1S/C16H17BrN2O5/c1-3-19-15(21)12(18-16(19)22)8-10-7-11(17)5-6-13(10)24-9-14(20)23-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)/b12-8+
InChIKeyODIFUYQXQCXJQL-XYOKQWHBSA-N
MW397.23 g/mol
LogP2.30
Rot. Bonds6

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

ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 126245063) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID126245063
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Nameethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC)C1=O
InChIInChI=1S/C16H17BrN2O5/c1-3-19-15(21)12(18-16(19)22)8-10-7-11(17)5-6-13(10)24-9-14(20)23-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)/b12-8+
InChIKeyODIFUYQXQCXJQL-XYOKQWHBSA-N
XLogP2.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.30
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 ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
2-[4-bromo-2-[(E)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 2301043
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 4657088
methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
ethyl 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368947
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]acetate
CID 126181341
2-[4-bromo-2-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 6184632
ethyl 2-[2-chloro-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126248103
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126230897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 126245063) is ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC)C1=O.
What is the InChIKey of ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is ODIFUYQXQCXJQL-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-3-19-15(21)12(18-16(19)22)8-10-7-11(17)5-6-13(10)24-9-14(20)23-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)/b12-8+.
What are the key properties of ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 397.23 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126245063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).