2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid

C25H23F3O4S — CID 22326924

IUPAC2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3O4S/c1-15-12-23(22(31-3)13-21(15)32-14-24(29)30)33-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)25(26,27)28/h4-13,16H,14H2,1-3H3,(H,29,30)
InChIKeyHQMLIKFHVORQSO-UHFFFAOYSA-N
MW476.52 g/mol
LogP7.01
Rot. Bonds8

About 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid

2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 22326924) has the molecular formula C25H23F3O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid
PubChem CID22326924
Molecular FormulaC25H23F3O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3O4S/c1-15-12-23(22(31-3)13-21(15)32-14-24(29)30)33-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)25(26,27)28/h4-13,16H,14H2,1-3H3,(H,29,30)
InChIKeyHQMLIKFHVORQSO-UHFFFAOYSA-N
XLogP7.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid (CID 22326924) is 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SC(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is HQMLIKFHVORQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O4S/c1-15-12-23(22(31-3)13-21(15)32-14-24(29)30)33-16(2)17-4-6-18(7-5-17)19-8-10-20(11-9-19)25(26,27)28/h4-13,16H,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid?
2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 476.52 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22326924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).