4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile

C18H13NO2 — CID 175231898

IUPAC4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile
SMILESN#CCC(C(=O)C#COc1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO2/c19-13-11-17(15-7-3-1-4-8-15)18(20)12-14-21-16-9-5-2-6-10-16/h1-10,17H,11H2
InChIKeyZBYGFXJUZJSBSM-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.29
Rot. Bonds4

About 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile

4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile (PubChem CID 175231898) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile.

Molecular Properties

Compound Name4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile
PubChem CID175231898
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile
SMILESN#CCC(C(=O)C#COc1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO2/c19-13-11-17(15-7-3-1-4-8-15)18(20)12-14-21-16-9-5-2-6-10-16/h1-10,17H,11H2
InChIKeyZBYGFXJUZJSBSM-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
1-phenoxypent-1-yn-3-one
CID 67741683
(2R)-3-cyano-N-(2-ethylsulfonylethyl)-2-phenylpropanamide
CID 97340860
4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
CID 62780631
(3S)-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-phenylbutanenitrile
CID 170640420
4-oxo-3-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butanenitrile
CID 75448606
4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile
CID 104822920
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile
CID 97340968
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
[(2R)-1-cyano-3-phenoxypropan-2-yl] acetate
CID 101129348

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile?
The IUPAC name of 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile (CID 175231898) is 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile.
What is the SMILES notation for 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile?
The canonical SMILES for 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile is N#CCC(C(=O)C#COc1ccccc1)c1ccccc1.
What is the InChIKey of 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile?
The InChIKey is ZBYGFXJUZJSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c19-13-11-17(15-7-3-1-4-8-15)18(20)12-14-21-16-9-5-2-6-10-16/h1-10,17H,11H2.
What are the key properties of 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile?
4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile has a molecular weight of 275.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile is sourced from PubChem (CID 175231898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).