2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid

C22H19F3O5S — CID 10114969

IUPAC2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2sc(-c3ccc(OC(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H19F3O5S/c1-13-9-17(7-8-18(13)29-12-21(26)27)28-11-20-14(2)10-19(31-20)15-3-5-16(6-4-15)30-22(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyRYDLVQHROFTVOM-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.97
Rot. Bonds8

About 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 10114969) has the molecular formula C22H19F3O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
PubChem CID10114969
Molecular FormulaC22H19F3O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC Name2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2sc(-c3ccc(OC(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H19F3O5S/c1-13-9-17(7-8-18(13)29-12-21(26)27)28-11-20-14(2)10-19(31-20)15-3-5-16(6-4-15)30-22(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyRYDLVQHROFTVOM-UHFFFAOYSA-N
XLogP5.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid (CID 10114969) is 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2sc(-c3ccc(OC(F)(F)F)cc3)cc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is RYDLVQHROFTVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O5S/c1-13-9-17(7-8-18(13)29-12-21(26)27)28-11-20-14(2)10-19(31-20)15-3-5-16(6-4-15)30-22(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 452.45 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 10114969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).