(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

C23H18BrFOS — CID 52940800

IUPAC(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccccc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFOS/c1-16-6-8-17(9-7-16)15-27-22(14-19-4-2-3-5-21(19)25)23(26)18-10-12-20(24)13-11-18/h2-14H,15H2,1H3/b22-14+
InChIKeyQMJWYJRPPQEPBF-HYARGMPZSA-N
MW441.37 g/mol
LogP7.05
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52940800) has the molecular formula C23H18BrFOS and a molecular weight of 441.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52940800
Molecular FormulaC23H18BrFOS
Molecular Weight441.37 g/mol
Exact Mass440.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccccc2F)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFOS/c1-16-6-8-17(9-7-16)15-27-22(14-19-4-2-3-5-21(19)25)23(26)18-10-12-20(24)13-11-18/h2-14H,15H2,1H3/b22-14+
InChIKeyQMJWYJRPPQEPBF-HYARGMPZSA-N
XLogP7.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52940800) is (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccccc2F)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is QMJWYJRPPQEPBF-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrFOS/c1-16-6-8-17(9-7-16)15-27-22(14-19-4-2-3-5-21(19)25)23(26)18-10-12-20(24)13-11-18/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 441.37 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52940800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).