[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C15H16BrNO3 — CID 7779268

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-3-4-5-6-15(19)20-10-14(18)17-12-8-7-11(2)13(16)9-12/h3-9H,10H2,1-2H3,(H,17,18)/b4-3+,6-5+
InChIKeyYDQJEPFVIHSMRH-VNKDHWASSA-N
MW338.20 g/mol
LogP3.37
Rot. Bonds5

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 7779268) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID7779268
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-3-4-5-6-15(19)20-10-14(18)17-12-8-7-11(2)13(16)9-12/h3-9H,10H2,1-2H3,(H,17,18)/b4-3+,6-5+
InChIKeyYDQJEPFVIHSMRH-VNKDHWASSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-2-(4-bromophenoxy)acetamide
CID 112977351
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618327
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 7779268) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is YDQJEPFVIHSMRH-VNKDHWASSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-3-4-5-6-15(19)20-10-14(18)17-12-8-7-11(2)13(16)9-12/h3-9H,10H2,1-2H3,(H,17,18)/b4-3+,6-5+.
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 338.20 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7779268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).