3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene

C34H35F3OS — CID 141078825

IUPAC3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESCOc1ccc(CCc2c(CCc3ccc(C(F)(F)F)cc3)ccc(SC)c2CCc2ccc(C)cc2)cc1
InChIInChI=1S/C34H35F3OS/c1-24-4-6-25(7-5-24)14-22-32-31(21-13-27-11-19-30(38-2)20-12-27)28(16-23-33(32)39-3)15-8-26-9-17-29(18-10-26)34(35,36)37/h4-7,9-12,16-20,23H,8,13-15,21-22H2,1-3H3
InChIKeyFHWFTOCLIRVSPP-UHFFFAOYSA-N
MW548.71 g/mol
LogP9.10
Rot. Bonds11

About 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene

3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene (PubChem CID 141078825) has the molecular formula C34H35F3OS and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
PubChem CID141078825
Molecular FormulaC34H35F3OS
Molecular Weight548.71 g/mol
Exact Mass548.24
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESCOc1ccc(CCc2c(CCc3ccc(C(F)(F)F)cc3)ccc(SC)c2CCc2ccc(C)cc2)cc1
InChIInChI=1S/C34H35F3OS/c1-24-4-6-25(7-5-24)14-22-32-31(21-13-27-11-19-30(38-2)20-12-27)28(16-23-33(32)39-3)15-8-26-9-17-29(18-10-26)34(35,36)37/h4-7,9-12,16-20,23H,8,13-15,21-22H2,1-3H3
InChIKeyFHWFTOCLIRVSPP-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(naphthalen-2-yl)sulfane
CID 162623309
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(naphthalen-2-yl)sulfane
CID 162623335
(4-Methoxyphenylthio)pyrene
CID 129691164
9-(4-Methoxyphenyl)sulfanylanthracene
CID 134961540
2-(4-Methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 20661291
5-[Difluoro-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]methyl]-2-methylbenzenethiol
CID 20681724
6-phenyl-5-[4-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pentoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene
CID 21868875
2-[3,3,4,4,5,5-hexafluoro-2-[6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-methyl-3H-1-benzothiophene
CID 22936145
1-[3-Fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
CID 23538124
1-(3-Fluoro-4-phenylmethoxyphenyl)-2,5-dimethyl-4-(4-methylsulfanylphenyl)benzene
CID 23538149
2,3,6-Tris[(4-methylphenyl)sulfanyl]-7,10,11-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 53957590
1-Ethoxy-4-[4-[4-[4-[2-(4-ethylsulfanyl-2,6-difluorophenyl)ethyl]-3,5-difluorophenyl]phenyl]butyl]-2-fluoro-5-methylbenzene
CID 57864896

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene (CID 141078825) is 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene is COc1ccc(CCc2c(CCc3ccc(C(F)(F)F)cc3)ccc(SC)c2CCc2ccc(C)cc2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The InChIKey is FHWFTOCLIRVSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3OS/c1-24-4-6-25(7-5-24)14-22-32-31(21-13-27-11-19-30(38-2)20-12-27)28(16-23-33(32)39-3)15-8-26-9-17-29(18-10-26)34(35,36)37/h4-7,9-12,16-20,23H,8,13-15,21-22H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene?
3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene has a molecular weight of 548.71 g/mol, XLogP of 9.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 141078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).