(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one

C23H18BrClO2S — CID 52947071

IUPAC(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClO2S/c1-27-21-5-3-2-4-18(21)14-22(23(26)17-8-10-19(24)11-9-17)28-15-16-6-12-20(25)13-7-16/h2-14H,15H2,1H3/b22-14+
InChIKeyBTMOHHDOPNXLER-HYARGMPZSA-N
MW473.82 g/mol
LogP7.27
Rot. Bonds7

About (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 52947071) has the molecular formula C23H18BrClO2S and a molecular weight of 473.82 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID52947071
Molecular FormulaC23H18BrClO2S
Molecular Weight473.82 g/mol
Exact Mass471.99
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClO2S/c1-27-21-5-3-2-4-18(21)14-22(23(26)17-8-10-19(24)11-9-17)28-15-16-6-12-20(25)13-7-16/h2-14H,15H2,1H3/b22-14+
InChIKeyBTMOHHDOPNXLER-HYARGMPZSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 57.27
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-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 52947071) is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BTMOHHDOPNXLER-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrClO2S/c1-27-21-5-3-2-4-18(21)14-22(23(26)17-8-10-19(24)11-9-17)28-15-16-6-12-20(25)13-7-16/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 473.82 g/mol, XLogP of 7.27, 7 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-chlorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52947071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).