ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate

C14H16BrNO3 — CID 176533165

IUPACethyl 5-(4-bromoanilino)-6-oxohex-5-enoate
SMILESCCOC(=O)CCCC(=C=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-2-19-14(18)5-3-4-13(10-17)16-12-8-6-11(15)7-9-12/h6-9,16H,2-5H2,1H3
InChIKeyHXYHNVWAPSBZFI-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.31
Rot. Bonds7

About ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate

ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate (PubChem CID 176533165) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 5-(4-bromoanilino)-6-oxohex-5-enoate
PubChem CID176533165
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameethyl 5-(4-bromoanilino)-6-oxohex-5-enoate
SMILESCCOC(=O)CCCC(=C=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-2-19-14(18)5-3-4-13(10-17)16-12-8-6-11(15)7-9-12/h6-9,16H,2-5H2,1H3
InChIKeyHXYHNVWAPSBZFI-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate 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

ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 3-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]propanoate
CID 42697945
ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl 6-[5-[(4-bromoanilino)methyl]-2-oxoimidazolidin-4-yl]-6-oxohexanoate
CID 78335174
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
CID 60661355
ethyl 5-[4-[(methoxycarbonylamino)methyl]anilino]-5-oxopentanoate
CID 91279450
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate?
The IUPAC name of ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate (CID 176533165) is ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate.
What is the SMILES notation for ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate?
The canonical SMILES for ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate is CCOC(=O)CCCC(=C=O)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate?
The InChIKey is HXYHNVWAPSBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-19-14(18)5-3-4-13(10-17)16-12-8-6-11(15)7-9-12/h6-9,16H,2-5H2,1H3.
What are the key properties of ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate?
ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate has a molecular weight of 326.19 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromoanilino)-6-oxohex-5-enoate is sourced from PubChem (CID 176533165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).