ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate

C18H22BrNO2 — CID 154732547

IUPACethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
SMILESCCOC(=O)[C@](C#N)(/C=C/CCBr)CCCc1ccccc1
InChIInChI=1S/C18H22BrNO2/c1-2-22-17(21)18(15-20,12-6-7-14-19)13-8-11-16-9-4-3-5-10-16/h3-6,9-10,12H,2,7-8,11,13-14H2,1H3/b12-6+/t18-/m1/s1
InChIKeyWMGWGTQOBRYBFC-NORHQAJESA-N
MW364.28 g/mol
LogP4.42
Rot. Bonds9

About ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate

ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate (PubChem CID 154732547) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
PubChem CID154732547
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Nameethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
SMILESCCOC(=O)[C@](C#N)(/C=C/CCBr)CCCc1ccccc1
InChIInChI=1S/C18H22BrNO2/c1-2-22-17(21)18(15-20,12-6-7-14-19)13-8-11-16-9-4-3-5-10-16/h3-6,9-10,12H,2,7-8,11,13-14H2,1H3/b12-6+/t18-/m1/s1
InChIKeyWMGWGTQOBRYBFC-NORHQAJESA-N
XLogP4.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate?
The IUPAC name of ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate (CID 154732547) is ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate.
What is the SMILES notation for ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate?
The canonical SMILES for ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate is CCOC(=O)[C@](C#N)(/C=C/CCBr)CCCc1ccccc1.
What is the InChIKey of ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate?
The InChIKey is WMGWGTQOBRYBFC-NORHQAJESA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-2-22-17(21)18(15-20,12-6-7-14-19)13-8-11-16-9-4-3-5-10-16/h3-6,9-10,12H,2,7-8,11,13-14H2,1H3/b12-6+/t18-/m1/s1.
What are the key properties of ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate?
ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate has a molecular weight of 364.28 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate is sourced from PubChem (CID 154732547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).