ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate

C20H20F2O4S — CID 57053959

IUPACethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2O4S/c1-4-18(20(23)26-5-2)19(14-10-15(21)12-16(22)11-14)13-6-8-17(9-7-13)27(3,24)25/h6-12H,4-5H2,1-3H3
InChIKeyDZRQXLFUJKDBGV-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate

ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate (PubChem CID 57053959) has the molecular formula C20H20F2O4S and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
PubChem CID57053959
Molecular FormulaC20H20F2O4S
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(CC)=C(c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H20F2O4S/c1-4-18(20(23)26-5-2)19(14-10-15(21)12-16(22)11-14)13-6-8-17(9-7-13)27(3,24)25/h6-12H,4-5H2,1-3H3
InChIKeyDZRQXLFUJKDBGV-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
CID 54140882
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 53318984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The IUPAC name of ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate (CID 57053959) is ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The canonical SMILES for ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate is CCOC(=O)C(CC)=C(c1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
The InChIKey is DZRQXLFUJKDBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O4S/c1-4-18(20(23)26-5-2)19(14-10-15(21)12-16(22)11-14)13-6-8-17(9-7-13)27(3,24)25/h6-12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate?
ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate has a molecular weight of 394.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate is sourced from PubChem (CID 57053959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).