(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

C24H20BrFOS — CID 52942187

IUPAC(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H20BrFOS/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)28-15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyZZEJJWIDVOLJDH-OEAKJJBVSA-N
MW455.39 g/mol
LogP7.36
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52942187) has the molecular formula C24H20BrFOS and a molecular weight of 455.39 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52942187
Molecular FormulaC24H20BrFOS
Molecular Weight455.39 g/mol
Exact Mass454.04
IUPAC Name(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H20BrFOS/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)28-15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyZZEJJWIDVOLJDH-OEAKJJBVSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 57.36
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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Related Compounds

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 68539880
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
CID 68542168
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 68543687
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 68540204
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (CID 52942187) is (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is Cc1cc(C)cc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is ZZEJJWIDVOLJDH-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H20BrFOS/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-7-21(25)8-6-20)28-15-18-3-9-22(26)10-4-18/h3-14H,15H2,1-2H3/b23-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 455.39 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52942187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).