2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid

C25H20F3NO4S — CID 10480599

IUPAC2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO4S/c1-2-15-12-19(10-11-20(15)32-13-22(30)31)34-14-17-4-3-5-21-23(17)29-24(33-21)16-6-8-18(9-7-16)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31)
InChIKeyWNAOBUJFBDRYAA-UHFFFAOYSA-N
MW487.50 g/mol
LogP6.83
Rot. Bonds8

About 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10480599) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10480599
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Name2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO4S/c1-2-15-12-19(10-11-20(15)32-13-22(30)31)34-14-17-4-3-5-21-23(17)29-24(33-21)16-6-8-18(9-7-16)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31)
InChIKeyWNAOBUJFBDRYAA-UHFFFAOYSA-N
XLogP6.83
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 10051171
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
7-[(4-ethoxy-3-ethylphenyl)sulfanylmethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 142923082
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 10480599) is 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid is CCc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is WNAOBUJFBDRYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-2-15-12-19(10-11-20(15)32-13-22(30)31)34-14-17-4-3-5-21-23(17)29-24(33-21)16-6-8-18(9-7-16)25(26,27)28/h3-12H,2,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 487.50 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10480599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).