ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate

C20H20ClFO5S — CID 57064086

IUPACethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFO5S/c1-3-27-20(24)16(10-11-23)19(14-6-9-18(22)17(21)12-14)13-4-7-15(8-5-13)28(2,25)26/h4-9,12,23H,3,10-11H2,1-2H3
InChIKeyISJMQWOKTIQJJT-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate

ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (PubChem CID 57064086) has the molecular formula C20H20ClFO5S and a molecular weight of 426.89 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
PubChem CID57064086
Molecular FormulaC20H20ClFO5S
Molecular Weight426.89 g/mol
Exact Mass426.07
IUPAC Nameethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFO5S/c1-3-27-20(24)16(10-11-23)19(14-6-9-18(22)17(21)12-14)13-4-7-15(8-5-13)28(2,25)26/h4-9,12,23H,3,10-11H2,1-2H3
InChIKeyISJMQWOKTIQJJT-UHFFFAOYSA-N
XLogP3.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.63
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 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The IUPAC name of ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (CID 57064086) is ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The canonical SMILES for ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is CCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The InChIKey is ISJMQWOKTIQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO5S/c1-3-27-20(24)16(10-11-23)19(14-6-9-18(22)17(21)12-14)13-4-7-15(8-5-13)28(2,25)26/h4-9,12,23H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate has a molecular weight of 426.89 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is sourced from PubChem (CID 57064086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).