1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene

C22H17F3OS — CID 102466577

IUPAC1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
SMILESCOc1ccc(/C(Sc2ccccc2)=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3OS/c1-26-18-14-12-17(13-15-18)21(27-19-10-6-3-7-11-19)20(22(23,24)25)16-8-4-2-5-9-16/h2-15H,1H3/b21-20+
InChIKeyPMYBXQWQCAOULA-QZQOTICOSA-N
MW386.44 g/mol
LogP6.92
Rot. Bonds5

About 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene

1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene (PubChem CID 102466577) has the molecular formula C22H17F3OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
PubChem CID102466577
Molecular FormulaC22H17F3OS
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
SMILESCOc1ccc(/C(Sc2ccccc2)=C(/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3OS/c1-26-18-14-12-17(13-15-18)21(27-19-10-6-3-7-11-19)20(22(23,24)25)16-8-4-2-5-9-16/h2-15H,1H3/b21-20+
InChIKeyPMYBXQWQCAOULA-QZQOTICOSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
1-fluoro-4-[(Z)-3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]benzene
CID 21274917
1-methoxy-4-[(Z)-1,1,1-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]benzene
CID 10958235
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene
CID 101381823
1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
CID 100949288
1-[(E)-1-bromo-4,4,4-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]-4-methoxybenzene
CID 10949406
1-(2,2-difluoro-2-phenylsulfanylethyl)-4-methoxybenzene
CID 132608190
anisole;2,2,2-trifluoroacetic acid
CID 66633105
S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
CID 102048729
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
CID 101381807

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene?
The IUPAC name of 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene (CID 102466577) is 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene.
What is the SMILES notation for 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene?
The canonical SMILES for 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene is COc1ccc(/C(Sc2ccccc2)=C(/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene?
The InChIKey is PMYBXQWQCAOULA-QZQOTICOSA-N. The full InChI is InChI=1S/C22H17F3OS/c1-26-18-14-12-17(13-15-18)21(27-19-10-6-3-7-11-19)20(22(23,24)25)16-8-4-2-5-9-16/h2-15H,1H3/b21-20+.
What are the key properties of 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene?
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene has a molecular weight of 386.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene is sourced from PubChem (CID 102466577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).