(E)-3-phenacyloxy-2-phenylbut-2-enenitrile

C18H15NO2 — CID 6393671

IUPAC(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
SMILESC/C(OCC(=O)c1ccccc1)=C(\C#N)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-14(17(12-19)15-8-4-2-5-9-15)21-13-18(20)16-10-6-3-7-11-16/h2-11H,13H2,1H3/b17-14-
InChIKeyGVHJURHYKMZCJP-VKAVYKQESA-N
MW277.32 g/mol
LogP3.84
Rot. Bonds5

About (E)-3-phenacyloxy-2-phenylbut-2-enenitrile

(E)-3-phenacyloxy-2-phenylbut-2-enenitrile (PubChem CID 6393671) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-phenacyloxy-2-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
PubChem CID6393671
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
SMILESC/C(OCC(=O)c1ccccc1)=C(\C#N)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-14(17(12-19)15-8-4-2-5-9-15)21-13-18(20)16-10-6-3-7-11-16/h2-11H,13H2,1H3/b17-14-
InChIKeyGVHJURHYKMZCJP-VKAVYKQESA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-[(E)-1-cyano-1-phenylprop-1-en-2-yl]oxy-1-phenylethylidene]amino]urea
CID 6381961
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile
CID 7158723
2-phenacyloxy-1-phenylethanone
CID 12781821
O-phenacyl N,N-dimethylcarbamothioate
CID 88793573
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
phenacyl 2-propylpentanoate
CID 3018234
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
CID 88763605
CID 88763605
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
phenacyl (2E)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 134918387
phenacyl 2,2-diphenylacetate
CID 597416

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenacyloxy-2-phenylbut-2-enenitrile?
The IUPAC name of (E)-3-phenacyloxy-2-phenylbut-2-enenitrile (CID 6393671) is (E)-3-phenacyloxy-2-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-3-phenacyloxy-2-phenylbut-2-enenitrile?
The canonical SMILES for (E)-3-phenacyloxy-2-phenylbut-2-enenitrile is C/C(OCC(=O)c1ccccc1)=C(\C#N)c1ccccc1.
What is the InChIKey of (E)-3-phenacyloxy-2-phenylbut-2-enenitrile?
The InChIKey is GVHJURHYKMZCJP-VKAVYKQESA-N. The full InChI is InChI=1S/C18H15NO2/c1-14(17(12-19)15-8-4-2-5-9-15)21-13-18(20)16-10-6-3-7-11-16/h2-11H,13H2,1H3/b17-14-.
What are the key properties of (E)-3-phenacyloxy-2-phenylbut-2-enenitrile?
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile has a molecular weight of 277.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenacyloxy-2-phenylbut-2-enenitrile is sourced from PubChem (CID 6393671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).