ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate

C20H21FO5S — CID 15389154

IUPACethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)/C(CCO)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-13-22)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(2,24)25/h4-11,22H,3,12-13H2,1-2H3/b19-18+
InChIKeyWNYRRGVYHTWDPQ-VHEBQXMUSA-N
MW392.45 g/mol
LogP2.98
Rot. Bonds7

About ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate

ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (PubChem CID 15389154) has the molecular formula C20H21FO5S and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
PubChem CID15389154
Molecular FormulaC20H21FO5S
Molecular Weight392.45 g/mol
Exact Mass392.11
IUPAC Nameethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)/C(CCO)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-13-22)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(2,24)25/h4-11,22H,3,12-13H2,1-2H3/b19-18+
InChIKeyWNYRRGVYHTWDPQ-VHEBQXMUSA-N
XLogP2.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.98
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 (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The IUPAC name of ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (CID 15389154) is ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The canonical SMILES for ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is CCOC(=O)/C(CCO)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The InChIKey is WNYRRGVYHTWDPQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-13-22)19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(2,24)25/h4-11,22H,3,12-13H2,1-2H3/b19-18+.
What are the key properties of ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate has a molecular weight of 392.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is sourced from PubChem (CID 15389154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).