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

C22H16BrClO2S — CID 24958182

IUPAC(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16BrClO2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-6-17(23)7-13-20)22(25)16-4-8-18(24)9-5-16/h2-14H,1H3/b21-14+
InChIKeyDLGIWTRMWPSZSN-KGENOOAVSA-N
MW459.79 g/mol
LogP7.13
Rot. Bonds6

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

(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24958182) has the molecular formula C22H16BrClO2S and a molecular weight of 459.79 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID24958182
Molecular FormulaC22H16BrClO2S
Molecular Weight459.79 g/mol
Exact Mass457.97
IUPAC Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16BrClO2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-6-17(23)7-13-20)22(25)16-4-8-18(24)9-5-16/h2-14H,1H3/b21-14+
InChIKeyDLGIWTRMWPSZSN-KGENOOAVSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.79
LogP ≤ 57.13
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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Related Compounds

1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 68544206
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
CID 68543469
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
1-[2,2-bis(4-methoxyphenyl)ethenyl]-4-bromobenzene
CID 66556000
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 68540997
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 24958182) is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DLGIWTRMWPSZSN-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16BrClO2S/c1-26-19-10-2-15(3-11-19)14-21(27-20-12-6-17(23)7-13-20)22(25)16-4-8-18(24)9-5-16/h2-14H,1H3/b21-14+.
What are the key properties of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 459.79 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24958182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).