2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid

C24H21F3O4S — CID 10115622

IUPAC2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCc3cccc(C(F)(F)F)c3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C24H21F3O4S/c1-15-10-19(32-20-7-9-22(16(2)11-20)31-14-23(28)29)6-8-21(15)30-13-17-4-3-5-18(12-17)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyGQDNSLKKPHGZTI-UHFFFAOYSA-N
MW462.49 g/mol
LogP6.52
Rot. Bonds8

About 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 10115622) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
PubChem CID10115622
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(OCc3cccc(C(F)(F)F)c3)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C24H21F3O4S/c1-15-10-19(32-20-7-9-22(16(2)11-20)31-14-23(28)29)6-8-21(15)30-13-17-4-3-5-18(12-17)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyGQDNSLKKPHGZTI-UHFFFAOYSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid with MolForge

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Related Compounds

Seladelpar
CID 11236126
Camobucol
CID 9875498
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
Phenoxyacetic acid-ether, 9
CID 44143316
(2,3-Dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
CID 44143317
Phenoxyacetic acid-ether, 11
CID 44143318
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 10370262
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid (CID 10115622) is 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid is Cc1cc(Sc2ccc(OCc3cccc(C(F)(F)F)c3)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is GQDNSLKKPHGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-15-10-19(32-20-7-9-22(16(2)11-20)31-14-23(28)29)6-8-21(15)30-13-17-4-3-5-18(12-17)24(25,26)27/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10115622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).