(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one

C23H18BrClOS — CID 24962556

IUPAC(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18BrClOS/c1-15-11-16(2)13-17(12-15)14-22(27-21-9-5-19(24)6-10-21)23(26)18-3-7-20(25)8-4-18/h3-14H,1-2H3/b22-14+
InChIKeyZGDBBRPRTGELQU-HYARGMPZSA-N
MW457.82 g/mol
LogP7.74
Rot. Bonds5

About (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one

(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 24962556) has the molecular formula C23H18BrClOS and a molecular weight of 457.82 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID24962556
Molecular FormulaC23H18BrClOS
Molecular Weight457.82 g/mol
Exact Mass456.00
IUPAC Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18BrClOS/c1-15-11-16(2)13-17(12-15)14-22(27-21-9-5-19(24)6-10-21)23(26)18-3-7-20(25)8-4-18/h3-14H,1-2H3/b22-14+
InChIKeyZGDBBRPRTGELQU-HYARGMPZSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.82
LogP ≤ 57.74
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)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one (CID 24962556) is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(C)cc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is ZGDBBRPRTGELQU-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrClOS/c1-15-11-16(2)13-17(12-15)14-22(27-21-9-5-19(24)6-10-21)23(26)18-3-7-20(25)8-4-18/h3-14H,1-2H3/b22-14+.
What are the key properties of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one?
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 457.82 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 24962556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).