4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

C23H16BrFO3S — CID 52944629

IUPAC4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)cc2)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H16BrFO3S/c24-19-9-1-15(2-10-19)13-21(29-14-16-3-11-20(25)12-4-16)22(26)17-5-7-18(8-6-17)23(27)28/h1-13H,14H2,(H,27,28)/b21-13+
InChIKeyFBDIAPFOJQYXFY-FYJGNVAPSA-N
MW471.35 g/mol
LogP6.44
Rot. Bonds7

About 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (PubChem CID 52944629) has the molecular formula C23H16BrFO3S and a molecular weight of 471.35 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
PubChem CID52944629
Molecular FormulaC23H16BrFO3S
Molecular Weight471.35 g/mol
Exact Mass470.00
IUPAC Name4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)cc2)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H16BrFO3S/c24-19-9-1-15(2-10-19)13-21(29-14-16-3-11-20(25)12-4-16)22(26)17-5-7-18(8-6-17)23(27)28/h1-13H,14H2,(H,27,28)/b21-13+
InChIKeyFBDIAPFOJQYXFY-FYJGNVAPSA-N
XLogP6.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (CID 52944629) is 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Br)cc2)SCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The InChIKey is FBDIAPFOJQYXFY-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16BrFO3S/c24-19-9-1-15(2-10-19)13-21(29-14-16-3-11-20(25)12-4-16)22(26)17-5-7-18(8-6-17)23(27)28/h1-13H,14H2,(H,27,28)/b21-13+.
What are the key properties of 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid has a molecular weight of 471.35 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).