3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile

C19H19NO4S — CID 70691484

IUPAC3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2ccc(S(C)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H19NO4S/c1-4-24-19-13-15(7-10-18(19)23-2)17(11-12-20)14-5-8-16(9-6-14)25(3,21)22/h5-11,13H,4H2,1-3H3
InChIKeyGVUSQUVPOHOCQF-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.45
Rot. Bonds6

About 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile

3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile (PubChem CID 70691484) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile
PubChem CID70691484
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile
SMILESCCOc1cc(C(=CC#N)c2ccc(S(C)(=O)=O)cc2)ccc1OC
InChIInChI=1S/C19H19NO4S/c1-4-24-19-13-15(7-10-18(19)23-2)17(11-12-20)14-5-8-16(9-6-14)25(3,21)22/h5-11,13H,4H2,1-3H3
InChIKeyGVUSQUVPOHOCQF-UHFFFAOYSA-N
XLogP3.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-Bis-(3-ethoxy-4-methoxy-phenyl)-acrylonitrile
CID 9863370
6-[4,5-Difluoro-2-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 10597216
1,2-Difluoro-4-(3,4-dimethoxypheny)-5-[4(methylsulfonyl)phenyl]benzene
CID 10668927
5-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzo[1,3]dioxole
CID 10712340
3-(3,4-Dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 53703819
5-Ethyl-2-(4-methylsulfonylphenoxy)phenol
CID 59191380
3-(3-Ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
6-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 44394152
3-(3,4-Dimethoxyphenyl)-1,2-difluoro-4-(4-methylsulfonylphenyl)benzene
CID 44394285
4-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propoxy}benzenecarbonitrile
CID 5176824
7-[(3,5-Difluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 10201991
1-[(3,5-Difluorophenyl)methyl]-4,5-dimethoxy-2-(4-methylsulfonylphenyl)benzene
CID 10295501

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile (CID 70691484) is 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile is CCOc1cc(C(=CC#N)c2ccc(S(C)(=O)=O)cc2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile?
The InChIKey is GVUSQUVPOHOCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-24-19-13-15(7-10-18(19)23-2)17(11-12-20)14-5-8-16(9-6-14)25(3,21)22/h5-11,13H,4H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile?
3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile has a molecular weight of 357.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-enenitrile is sourced from PubChem (CID 70691484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).