(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one

C28H21BrOS — CID 52944105

IUPAC(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H21BrOS/c1-20-7-17-26(18-8-20)31-27(28(30)24-13-15-25(29)16-14-24)19-21-9-11-23(12-10-21)22-5-3-2-4-6-22/h2-19H,1H3/b27-19+
InChIKeyWJXZLFVUOBTRGH-ZXVVBBHZSA-N
MW485.45 g/mol
LogP8.44
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 52944105) has the molecular formula C28H21BrOS and a molecular weight of 485.45 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID52944105
Molecular FormulaC28H21BrOS
Molecular Weight485.45 g/mol
Exact Mass484.05
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H21BrOS/c1-20-7-17-26(18-8-20)31-27(28(30)24-13-15-25(29)16-14-24)19-21-9-11-23(12-10-21)22-5-3-2-4-6-22/h2-19H,1H3/b27-19+
InChIKeyWJXZLFVUOBTRGH-ZXVVBBHZSA-N
XLogP8.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 58.44
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)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one (CID 52944105) is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is WJXZLFVUOBTRGH-ZXVVBBHZSA-N. The full InChI is InChI=1S/C28H21BrOS/c1-20-7-17-26(18-8-20)31-27(28(30)24-13-15-25(29)16-14-24)19-21-9-11-23(12-10-21)22-5-3-2-4-6-22/h2-19H,1H3/b27-19+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 485.45 g/mol, XLogP of 8.44, 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)-2-(4-methylphenyl)sulfanyl-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).