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

C20H21BrO5S — CID 54091207

IUPACethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrO5S/c1-3-26-20(23)18(11-12-22)19(15-5-4-6-16(21)13-15)14-7-9-17(10-8-14)27(2,24)25/h4-10,13,22H,3,11-12H2,1-2H3
InChIKeyMTZMHCVVBFMPAS-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.60
Rot. Bonds7

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

ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (PubChem CID 54091207) has the molecular formula C20H21BrO5S and a molecular weight of 453.35 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
PubChem CID54091207
Molecular FormulaC20H21BrO5S
Molecular Weight453.35 g/mol
Exact Mass452.03
IUPAC Nameethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
SMILESCCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrO5S/c1-3-26-20(23)18(11-12-22)19(15-5-4-6-16(21)13-15)14-7-9-17(10-8-14)27(2,24)25/h4-10,13,22H,3,11-12H2,1-2H3
InChIKeyMTZMHCVVBFMPAS-UHFFFAOYSA-N
XLogP3.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.60
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-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The IUPAC name of ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate (CID 54091207) is ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is CCOC(=O)C(CCO)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
The InChIKey is MTZMHCVVBFMPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5S/c1-3-26-20(23)18(11-12-22)19(15-5-4-6-16(21)13-15)14-7-9-17(10-8-14)27(2,24)25/h4-10,13,22H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate?
ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate has a molecular weight of 453.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate is sourced from PubChem (CID 54091207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).