(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile

C20H18F3NO5S — CID 155563865

IUPAC(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccc(Cc2ccc(OC(F)(F)F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C20H18F3NO5S/c1-27-18-7-5-14(10-19(18)28-2)8-13-4-6-17(29-20(21,22)23)15(9-13)11-16(12-24)30(3,25)26/h4-7,9-11H,8H2,1-3H3/b16-11+
InChIKeyJJFVDIUAXHNLOL-LFIBNONCSA-N
MW441.43 g/mol
LogP4.10
Rot. Bonds7

About (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 155563865) has the molecular formula C20H18F3NO5S and a molecular weight of 441.43 g/mol. Its IUPAC name is (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID155563865
Molecular FormulaC20H18F3NO5S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccc(Cc2ccc(OC(F)(F)F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C20H18F3NO5S/c1-27-18-7-5-14(10-19(18)28-2)8-13-4-6-17(29-20(21,22)23)15(9-13)11-16(12-24)30(3,25)26/h4-7,9-11H,8H2,1-3H3/b16-11+
InChIKeyJJFVDIUAXHNLOL-LFIBNONCSA-N
XLogP4.10
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile (CID 155563865) is (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile is COc1ccc(Cc2ccc(OC(F)(F)F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1OC.
What is the InChIKey of (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is JJFVDIUAXHNLOL-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18F3NO5S/c1-27-18-7-5-14(10-19(18)28-2)8-13-4-6-17(29-20(21,22)23)15(9-13)11-16(12-24)30(3,25)26/h4-7,9-11H,8H2,1-3H3/b16-11+.
What are the key properties of (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 441.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethoxy)phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 155563865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).