[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C17H14BrNO3 — CID 2397354

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrNO3/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20)/b11-10+
InChIKeyWAQHYHCWPAKBTD-ZHACJKMWSA-N
MW360.21 g/mol
LogP3.64
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2397354) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2397354
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C17H14BrNO3/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20)/b11-10+
InChIKeyWAQHYHCWPAKBTD-ZHACJKMWSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2397354) is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is WAQHYHCWPAKBTD-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)11-10-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20)/b11-10+.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 360.21 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).