(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

C24H17ClF4OS — CID 52945691

IUPAC(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(F)cc2C(F)(F)F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClF4OS/c1-15-2-4-16(5-3-15)14-31-22(23(30)17-6-9-19(25)10-7-17)12-18-8-11-20(26)13-21(18)24(27,28)29/h2-13H,14H2,1H3/b22-12+
InChIKeyWFHITOTUJNRFMO-WSDLNYQXSA-N
MW464.91 g/mol
LogP7.96
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52945691) has the molecular formula C24H17ClF4OS and a molecular weight of 464.91 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52945691
Molecular FormulaC24H17ClF4OS
Molecular Weight464.91 g/mol
Exact Mass464.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(F)cc2C(F)(F)F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClF4OS/c1-15-2-4-16(5-3-15)14-31-22(23(30)17-6-9-19(25)10-7-17)12-18-8-11-20(26)13-21(18)24(27,28)29/h2-13H,14H2,1H3/b22-12+
InChIKeyWFHITOTUJNRFMO-WSDLNYQXSA-N
XLogP7.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52945691) is (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccc(F)cc2C(F)(F)F)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is WFHITOTUJNRFMO-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17ClF4OS/c1-15-2-4-16(5-3-15)14-31-22(23(30)17-6-9-19(25)10-7-17)12-18-8-11-20(26)13-21(18)24(27,28)29/h2-13H,14H2,1H3/b22-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 464.91 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52945691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).