4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid

C20H19BrO6S — CID 54014530

IUPAC4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H19BrO6S/c1-3-27-20(24)17(12-18(22)23)19(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyKURLQHVOINZLFX-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.69
Rot. Bonds7

About 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid

4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid (PubChem CID 54014530) has the molecular formula C20H19BrO6S and a molecular weight of 467.34 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
PubChem CID54014530
Molecular FormulaC20H19BrO6S
Molecular Weight467.34 g/mol
Exact Mass466.01
IUPAC Name4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H19BrO6S/c1-3-27-20(24)17(12-18(22)23)19(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyKURLQHVOINZLFX-UHFFFAOYSA-N
XLogP3.69
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.69
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 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid (CID 54014530) is 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid is CCOC(=O)C(CC(=O)O)=C(c1ccc(S(C)(=O)=O)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The InChIKey is KURLQHVOINZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO6S/c1-3-27-20(24)17(12-18(22)23)19(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid?
4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid has a molecular weight of 467.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid is sourced from PubChem (CID 54014530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).