ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate

C21H21F3O5S — CID 21262860

IUPACethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(CCO)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21F3O5S/c1-3-29-20(26)18(12-13-25)19(14-4-8-16(9-5-14)21(22,23)24)15-6-10-17(11-7-15)30(2,27)28/h4-11,25H,3,12-13H2,1-2H3/b19-18-
InChIKeyDKRRCCVWJNKCIP-HNENSFHCSA-N
MW442.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate

ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 21262860) has the molecular formula C21H21F3O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID21262860
Molecular FormulaC21H21F3O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Nameethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(CCO)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21F3O5S/c1-3-29-20(26)18(12-13-25)19(14-4-8-16(9-5-14)21(22,23)24)15-6-10-17(11-7-15)30(2,27)28/h4-11,25H,3,12-13H2,1-2H3/b19-18-
InChIKeyDKRRCCVWJNKCIP-HNENSFHCSA-N
XLogP3.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate (CID 21262860) is ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate is CCOC(=O)/C(CCO)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is DKRRCCVWJNKCIP-HNENSFHCSA-N. The full InChI is InChI=1S/C21H21F3O5S/c1-3-29-20(26)18(12-13-25)19(14-4-8-16(9-5-14)21(22,23)24)15-6-10-17(11-7-15)30(2,27)28/h4-11,25H,3,12-13H2,1-2H3/b19-18-.
What are the key properties of ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate?
ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 442.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 21262860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).