ethyl (E)-6-bromo-4-phenylhex-2-enoate

C14H17BrO2 — CID 102293722

IUPACethyl (E)-6-bromo-4-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCBr)c1ccccc1
InChIInChI=1S/C14H17BrO2/c1-2-17-14(16)9-8-13(10-11-15)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+
InChIKeyNDDGXXJJGAFBQA-CMDGGOBGSA-N
MW297.19 g/mol
LogP3.67
Rot. Bonds6

About ethyl (E)-6-bromo-4-phenylhex-2-enoate

ethyl (E)-6-bromo-4-phenylhex-2-enoate (PubChem CID 102293722) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is ethyl (E)-6-bromo-4-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-bromo-4-phenylhex-2-enoate
PubChem CID102293722
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Nameethyl (E)-6-bromo-4-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCBr)c1ccccc1
InChIInChI=1S/C14H17BrO2/c1-2-17-14(16)9-8-13(10-11-15)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+
InChIKeyNDDGXXJJGAFBQA-CMDGGOBGSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-6-bromo-4-phenylhex-2-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 (E)-5-ethenoxy-4-phenylpent-2-enoate
CID 102022005
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4S)-4-anilino-5-methylhex-2-enoate
CID 177465792
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
CID 15205683
ethyl 8-bromo-5-phenylocta-2,7-dienoate
CID 142678545
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-bromo-4-phenylhex-2-enoate?
The IUPAC name of ethyl (E)-6-bromo-4-phenylhex-2-enoate (CID 102293722) is ethyl (E)-6-bromo-4-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E)-6-bromo-4-phenylhex-2-enoate?
The canonical SMILES for ethyl (E)-6-bromo-4-phenylhex-2-enoate is CCOC(=O)/C=C/C(CCBr)c1ccccc1.
What is the InChIKey of ethyl (E)-6-bromo-4-phenylhex-2-enoate?
The InChIKey is NDDGXXJJGAFBQA-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-2-17-14(16)9-8-13(10-11-15)12-6-4-3-5-7-12/h3-9,13H,2,10-11H2,1H3/b9-8+.
What are the key properties of ethyl (E)-6-bromo-4-phenylhex-2-enoate?
ethyl (E)-6-bromo-4-phenylhex-2-enoate has a molecular weight of 297.19 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-bromo-4-phenylhex-2-enoate is sourced from PubChem (CID 102293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).