[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C18H16BrNO3 — CID 7187536

IUPAC[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO3/c1-13-5-7-14(8-6-13)9-10-18(22)23-12-17(21)20-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKHTCHZYTGHMUKT-MDZDMXLPSA-N
MW374.23 g/mol
LogP3.95
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7187536) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7187536
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H16BrNO3/c1-13-5-7-14(8-6-13)9-10-18(22)23-12-17(21)20-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKHTCHZYTGHMUKT-MDZDMXLPSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.95
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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Related Compounds

(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390
N-(3-bromophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705224
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 7187536) is [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KHTCHZYTGHMUKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-13-5-7-14(8-6-13)9-10-18(22)23-12-17(21)20-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 374.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7187536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).