[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C19H18BrNO4 — CID 7882233

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C19H18BrNO4/c1-2-24-16-10-8-15(9-11-16)21-18(22)13-25-19(23)12-7-14-5-3-4-6-17(14)20/h3-12H,2,13H2,1H3,(H,21,22)/b12-7+
InChIKeyWRNUVHQVFFLUMS-KPKJPENVSA-N
MW404.26 g/mol
LogP4.04
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7882233) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7882233
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C19H18BrNO4/c1-2-24-16-10-8-15(9-11-16)21-18(22)13-25-19(23)12-7-14-5-3-4-6-17(14)20/h3-12H,2,13H2,1H3,(H,21,22)/b12-7+
InChIKeyWRNUVHQVFFLUMS-KPKJPENVSA-N
XLogP4.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.04
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

[2-(4-ethoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5178027
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
2-(2-bromophenoxy)-N-(4-ethoxyphenyl)acetamide
CID 1183062
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882227
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881985
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568590
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828818
[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7882233) is [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is CCOc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is WRNUVHQVFFLUMS-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-2-24-16-10-8-15(9-11-16)21-18(22)13-25-19(23)12-7-14-5-3-4-6-17(14)20/h3-12H,2,13H2,1H3,(H,21,22)/b12-7+.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 404.26 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7882233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).