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

C23H18BrClOS — CID 52943370

IUPAC(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18BrClOS/c1-16-2-4-18(5-3-16)15-27-22(14-17-6-10-20(24)11-7-17)23(26)19-8-12-21(25)13-9-19/h2-14H,15H2,1H3/b22-14+
InChIKeyKBYHKBHMDXFPPA-HYARGMPZSA-N
MW457.82 g/mol
LogP7.57
Rot. Bonds6

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

(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52943370) has the molecular formula C23H18BrClOS and a molecular weight of 457.82 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52943370
Molecular FormulaC23H18BrClOS
Molecular Weight457.82 g/mol
Exact Mass456.00
IUPAC Name(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18BrClOS/c1-16-2-4-18(5-3-16)15-27-22(14-17-6-10-20(24)11-7-17)23(26)19-8-12-21(25)13-9-19/h2-14H,15H2,1H3/b22-14+
InChIKeyKBYHKBHMDXFPPA-HYARGMPZSA-N
XLogP7.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.82
LogP ≤ 57.57
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)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52943370) is (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is KBYHKBHMDXFPPA-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrClOS/c1-16-2-4-18(5-3-16)15-27-22(14-17-6-10-20(24)11-7-17)23(26)19-8-12-21(25)13-9-19/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 457.82 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52943370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).