2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid

C30H25F3O4S — CID 59007655

IUPAC2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCSc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H25F3O4S/c1-19-13-26(9-12-28(19)37-18-29(34)35)36-17-20-14-23(21-3-7-25(8-4-21)30(31,32)33)16-24(15-20)22-5-10-27(38-2)11-6-22/h3-16H,17-18H2,1-2H3,(H,34,35)
InChIKeyTXOGZTZJXMXDIT-UHFFFAOYSA-N
MW538.59 g/mol
LogP8.11
Rot. Bonds9

About 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid (PubChem CID 59007655) has the molecular formula C30H25F3O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
PubChem CID59007655
Molecular FormulaC30H25F3O4S
Molecular Weight538.59 g/mol
Exact Mass538.14
IUPAC Name2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCSc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H25F3O4S/c1-19-13-26(9-12-28(19)37-18-29(34)35)36-17-20-14-23(21-3-7-25(8-4-21)30(31,32)33)16-24(15-20)22-5-10-27(38-2)11-6-22/h3-16H,17-18H2,1-2H3,(H,34,35)
InChIKeyTXOGZTZJXMXDIT-UHFFFAOYSA-N
XLogP8.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid (CID 59007655) is 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid is CSc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is TXOGZTZJXMXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3O4S/c1-19-13-26(9-12-28(19)37-18-29(34)35)36-17-20-14-23(21-3-7-25(8-4-21)30(31,32)33)16-24(15-20)22-5-10-27(38-2)11-6-22/h3-16H,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[3-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 538.59 g/mol, XLogP of 8.11, 9 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-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 59007655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).