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

C22H15Br2FO2S — CID 24962554

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C22H15Br2FO2S/c1-27-18-9-4-15(20(25)13-18)12-21(28-19-10-7-17(24)8-11-19)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+
InChIKeyDBOWEJUOTFQYSR-CIAFOILYSA-N
MW522.23 g/mol
LogP7.38
Rot. Bonds6

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

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24962554) has the molecular formula C22H15Br2FO2S and a molecular weight of 522.23 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID24962554
Molecular FormulaC22H15Br2FO2S
Molecular Weight522.23 g/mol
Exact Mass519.91
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C22H15Br2FO2S/c1-27-18-9-4-15(20(25)13-18)12-21(28-19-10-7-17(24)8-11-19)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+
InChIKeyDBOWEJUOTFQYSR-CIAFOILYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 57.38
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-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 24962554) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DBOWEJUOTFQYSR-CIAFOILYSA-N. The full InChI is InChI=1S/C22H15Br2FO2S/c1-27-18-9-4-15(20(25)13-18)12-21(28-19-10-7-17(24)8-11-19)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 522.23 g/mol, XLogP of 7.38, 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-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).