3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile

C19H17NO4S — CID 54540140

IUPAC3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
SMILESCC(=O)C(=Cc1cccc(C#N)c1)S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C19H17NO4S/c1-15(21)19(13-16-6-5-7-17(12-16)14-20)25(22,23)11-10-24-18-8-3-2-4-9-18/h2-9,12-13H,10-11H2,1H3
InChIKeyZCOVWYXPCMOHDY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.98
Rot. Bonds7

About 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile

3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile (PubChem CID 54540140) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
PubChem CID54540140
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile
SMILESCC(=O)C(=Cc1cccc(C#N)c1)S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C19H17NO4S/c1-15(21)19(13-16-6-5-7-17(12-16)14-20)25(22,23)11-10-24-18-8-3-2-4-9-18/h2-9,12-13H,10-11H2,1H3
InChIKeyZCOVWYXPCMOHDY-UHFFFAOYSA-N
XLogP2.98
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
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3-(5-oxohexoxy)benzonitrile
CID 62030651
N-[2-(3-cyanophenoxy)ethyl]acetamide
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3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
3-(2,2-dichloroethenyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile?
The IUPAC name of 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile (CID 54540140) is 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile.
What is the SMILES notation for 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile?
The canonical SMILES for 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile is CC(=O)C(=Cc1cccc(C#N)c1)S(=O)(=O)CCOc1ccccc1.
What is the InChIKey of 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile?
The InChIKey is ZCOVWYXPCMOHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-15(21)19(13-16-6-5-7-17(12-16)14-20)25(22,23)11-10-24-18-8-3-2-4-9-18/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile?
3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-2-(2-phenoxyethylsulfonyl)but-1-enyl]benzonitrile is sourced from PubChem (CID 54540140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).