ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate

C20H21ClO5S — CID 54172540

IUPACethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21ClO5S/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
InChIKeyOWAQKVRXYHBMOC-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.49
Rot. Bonds7

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

ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (PubChem CID 54172540) has the molecular formula C20H21ClO5S and a molecular weight of 408.90 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
PubChem CID54172540
Molecular FormulaC20H21ClO5S
Molecular Weight408.90 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21ClO5S/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
InChIKeyOWAQKVRXYHBMOC-UHFFFAOYSA-N
XLogP3.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.49
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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Related Compounds

ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
3-((3-Chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-2(3H)-furanone, (3Z)-
CID 9799088
2(3H)-Furanone, 3-((4-chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-, (3Z)-
CID 9809873
(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 15389153
ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 15389154
ethyl (2Z)-4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 21262860
(Z)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262951
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
Ethyl 4-hydroxy-2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 53765107
3-Ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methanesulfonylphenyl)-3-butenoic acid
CID 53824172
Ethyl 2-[(3-fluoro-4-methylphenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 53841553
4-(3,5-Difluorophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 53882018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (CID 54172540) is ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is CCOC(=O)C(CCO)=C(c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The InChIKey is OWAQKVRXYHBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO5S/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.
What are the key properties of ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate has a molecular weight of 408.90 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is sourced from PubChem (CID 54172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).