[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H16BrNO3 — CID 7860744

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C18H16BrNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-8+
InChIKeyIKFIDIHMCSGEDQ-CSKARUKUSA-N
MW374.23 g/mol
LogP3.95
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7860744) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7860744
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C18H16BrNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-8+
InChIKeyIKFIDIHMCSGEDQ-CSKARUKUSA-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-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
2-[(Z)-benzylideneamino]oxy-N-(2-bromo-4-methylphenyl)acetamide
CID 7643958
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7860744) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is IKFIDIHMCSGEDQ-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-8+.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-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-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).