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

C22H16Br2O2S — CID 24957423

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2O2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-8-18(24)9-13-20)22(25)16-4-6-17(23)7-5-16/h2-14H,1H3/b21-14+
InChIKeyGPXORCNCSHYKKO-KGENOOAVSA-N
MW504.24 g/mol
LogP7.24
Rot. Bonds6

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

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24957423) has the molecular formula C22H16Br2O2S and a molecular weight of 504.24 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID24957423
Molecular FormulaC22H16Br2O2S
Molecular Weight504.24 g/mol
Exact Mass501.92
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2O2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-8-18(24)9-13-20)22(25)16-4-6-17(23)7-5-16/h2-14H,1H3/b21-14+
InChIKeyGPXORCNCSHYKKO-KGENOOAVSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.24
LogP ≤ 57.24
H-Bond Donors ≤ 50
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 (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one (CID 24957423) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GPXORCNCSHYKKO-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16Br2O2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-8-18(24)9-13-20)22(25)16-4-6-17(23)7-5-16/h2-14H,1H3/b21-14+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 504.24 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24957423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).