ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate

C20H20BrNO4 — CID 24529994

IUPACethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H20BrNO4/c1-3-25-20(24)11-7-15-5-8-16(9-6-15)22-19(23)13-26-18-10-4-14(2)12-17(18)21/h4-12H,3,13H2,1-2H3,(H,22,23)/b11-7+
InChIKeyUUYCXLHKEIGPKX-YRNVUSSQSA-N
MW418.29 g/mol
LogP4.35
Rot. Bonds7

About ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 24529994) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
PubChem CID24529994
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Nameethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H20BrNO4/c1-3-25-20(24)11-7-15-5-8-16(9-6-15)22-19(23)13-26-18-10-4-14(2)12-17(18)21/h4-12H,3,13H2,1-2H3,(H,22,23)/b11-7+
InChIKeyUUYCXLHKEIGPKX-YRNVUSSQSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate
CID 18282870
2-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 31857859
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
2-(2-bromo-4-methylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 1369656
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 46760362
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate (CID 24529994) is ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is UUYCXLHKEIGPKX-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-3-25-20(24)11-7-15-5-8-16(9-6-15)22-19(23)13-26-18-10-4-14(2)12-17(18)21/h4-12H,3,13H2,1-2H3,(H,22,23)/b11-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 418.29 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 24529994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).