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

C24H21F3O4S — CID 20768102

IUPAC2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C24H21F3O4S/c1-15-11-17(13-30-19-6-4-18(5-7-19)24(25,26)27)3-9-21(15)32-22-10-8-20(12-16(22)2)31-14-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyDNEXGKAMCPWBGM-UHFFFAOYSA-N
MW462.49 g/mol
LogP6.52
Rot. Bonds8

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

2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 20768102) has the molecular formula C24H21F3O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid
PubChem CID20768102
Molecular FormulaC24H21F3O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)cc1C
InChIInChI=1S/C24H21F3O4S/c1-15-11-17(13-30-19-6-4-18(5-7-19)24(25,26)27)3-9-21(15)32-22-10-8-20(12-16(22)2)31-14-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyDNEXGKAMCPWBGM-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid (CID 20768102) is 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid is Cc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)cc1C.
What is the InChIKey of 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is DNEXGKAMCPWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4S/c1-15-11-17(13-30-19-6-4-18(5-7-19)24(25,26)27)3-9-21(15)32-22-10-8-20(12-16(22)2)31-14-23(28)29/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid?
2-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]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-[3-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 20768102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).