2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid

C30H25F3O3S — CID 24808475

IUPAC2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H25F3O3S/c1-20-17-26(15-16-27(20)36-19-29(34)35)37-28(18-21-5-3-2-4-6-21)24-9-7-22(8-10-24)23-11-13-25(14-12-23)30(31,32)33/h2-17,28H,18-19H2,1H3,(H,34,35)
InChIKeyNDMVMGJRCVLXQH-UHFFFAOYSA-N
MW522.59 g/mol
LogP8.22
Rot. Bonds9

About 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid (PubChem CID 24808475) has the molecular formula C30H25F3O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
PubChem CID24808475
Molecular FormulaC30H25F3O3S
Molecular Weight522.59 g/mol
Exact Mass522.15
IUPAC Name2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C30H25F3O3S/c1-20-17-26(15-16-27(20)36-19-29(34)35)37-28(18-21-5-3-2-4-6-21)24-9-7-22(8-10-24)23-11-13-25(14-12-23)30(31,32)33/h2-17,28H,18-19H2,1H3,(H,34,35)
InChIKeyNDMVMGJRCVLXQH-UHFFFAOYSA-N
XLogP8.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid (CID 24808475) is 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid?
The InChIKey is NDMVMGJRCVLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O3S/c1-20-17-26(15-16-27(20)36-19-29(34)35)37-28(18-21-5-3-2-4-6-21)24-9-7-22(8-10-24)23-11-13-25(14-12-23)30(31,32)33/h2-17,28H,18-19H2,1H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 522.59 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 24808475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).