2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid

C23H21F3O4S — CID 10161080

IUPAC2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
SMILESCc1cc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O4S/c1-13-10-18(8-9-19(13)29-12-21(27)28)30-15(3)22-14(2)11-20(31-22)16-4-6-17(7-5-16)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,28)
InChIKeyBBLUXMGQSDRGJA-UHFFFAOYSA-N
MW450.48 g/mol
LogP6.65
Rot. Bonds7

About 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid

2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid (PubChem CID 10161080) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
PubChem CID10161080
Molecular FormulaC23H21F3O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
SMILESCc1cc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O4S/c1-13-10-18(8-9-19(13)29-12-21(27)28)30-15(3)22-14(2)11-20(31-22)16-4-6-17(7-5-16)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,28)
InChIKeyBBLUXMGQSDRGJA-UHFFFAOYSA-N
XLogP6.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44626696
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
ethane;2-[2-methyl-4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butoxy]phenoxy]acetic acid
CID 143460163
2-[5-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]indol-1-yl]acetic acid
CID 10434993
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
2-[2-methyl-4-[[4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956027
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956071
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid (CID 10161080) is 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid is Cc1cc(OC(C)c2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid?
The InChIKey is BBLUXMGQSDRGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-13-10-18(8-9-19(13)29-12-21(27)28)30-15(3)22-14(2)11-20(31-22)16-4-6-17(7-5-16)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid?
2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid has a molecular weight of 450.48 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 10161080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).