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

C23H18BrFO2S — CID 52949133

IUPAC(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFO2S/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)28-15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeySHUAYWWVUREFRO-HYARGMPZSA-N
MW457.36 g/mol
LogP6.75
Rot. Bonds7

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

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 52949133) has the molecular formula C23H18BrFO2S and a molecular weight of 457.36 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID52949133
Molecular FormulaC23H18BrFO2S
Molecular Weight457.36 g/mol
Exact Mass456.02
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFO2S/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)28-15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+
InChIKeySHUAYWWVUREFRO-HYARGMPZSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 56.75
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-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 52949133) is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SHUAYWWVUREFRO-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrFO2S/c1-27-21-12-4-16(5-13-21)14-22(23(26)18-6-8-19(24)9-7-18)28-15-17-2-10-20(25)11-3-17/h2-14H,15H2,1H3/b22-14+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 457.36 g/mol, XLogP of 6.75, 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-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52949133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).