[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C18H16BrNO3 — CID 2549174

IUPAC[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-20(16-8-3-2-4-9-16)17(21)13-23-18(22)11-10-14-6-5-7-15(19)12-14/h2-12H,13H2,1H3/b11-10+
InChIKeyFPOBKJGDEANZKV-ZHACJKMWSA-N
MW374.23 g/mol
LogP3.67
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2549174) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2549174
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H16BrNO3/c1-20(16-8-3-2-4-9-16)17(21)13-23-18(22)11-10-14-6-5-7-15(19)12-14/h2-12H,13H2,1H3/b11-10+
InChIKeyFPOBKJGDEANZKV-ZHACJKMWSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613142
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4037286
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850796
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2549174) is [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is FPOBKJGDEANZKV-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-20(16-8-3-2-4-9-16)17(21)13-23-18(22)11-10-14-6-5-7-15(19)12-14/h2-12H,13H2,1H3/b11-10+.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 374.23 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2549174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).