[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate

C29H31F3O2S — CID 90888872

IUPAC[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate
SMILESCCCC[C@H](Sc1ccc(OC(=O)CCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H31F3O2S/c1-4-6-8-27(35-25-17-18-26(20(3)19-25)34-28(33)7-5-2)23-11-9-21(10-12-23)22-13-15-24(16-14-22)29(30,31)32/h9-19,27H,4-8H2,1-3H3/t27-/m0/s1
InChIKeyDZECUHQREFTJOY-MHZLTWQESA-N
MW500.63 g/mol
LogP9.41
Rot. Bonds10

About [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate

[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate (PubChem CID 90888872) has the molecular formula C29H31F3O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate
PubChem CID90888872
Molecular FormulaC29H31F3O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate
SMILESCCCC[C@H](Sc1ccc(OC(=O)CCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H31F3O2S/c1-4-6-8-27(35-25-17-18-26(20(3)19-25)34-28(33)7-5-2)23-11-9-21(10-12-23)22-13-15-24(16-14-22)29(30,31)32/h9-19,27H,4-8H2,1-3H3/t27-/m0/s1
InChIKeyDZECUHQREFTJOY-MHZLTWQESA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenylthio)-4-(4-fluorophenyl)-2H-chromen-2-one
CID 44410542
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[2-Methyl-4-[2-phenyl-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145982651
Propanoic acid, 3-(tetradecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 172942
2-[4-[1-[4-(4-Fluorophenyl)phenyl]-2-phenylethyl]sulfanyl-2-methylphenoxy]acetic acid
CID 145982771

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate?
The IUPAC name of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate (CID 90888872) is [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate?
The canonical SMILES for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate is CCCC[C@H](Sc1ccc(OC(=O)CCC)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate?
The InChIKey is DZECUHQREFTJOY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31F3O2S/c1-4-6-8-27(35-25-17-18-26(20(3)19-25)34-28(33)7-5-2)23-11-9-21(10-12-23)22-13-15-24(16-14-22)29(30,31)32/h9-19,27H,4-8H2,1-3H3/t27-/m0/s1.
What are the key properties of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate?
[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate has a molecular weight of 500.63 g/mol, XLogP of 9.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 90888872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).