2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid

C25H23F3N2O4S — CID 10185575

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C25H23F3N2O4S/c1-3-8-15-12-17-20(34-30-22(17)25(26,27)28)16(9-4-2)19(15)33-21(24(31)32)18-13-35-23(29-18)14-10-6-5-7-11-14/h5-7,10-13,21H,3-4,8-9H2,1-2H3,(H,31,32)
InChIKeyAMEJXUGMXINUJR-UHFFFAOYSA-N
MW504.53 g/mol
LogP7.08
Rot. Bonds9

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 10185575) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
PubChem CID10185575
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C25H23F3N2O4S/c1-3-8-15-12-17-20(34-30-22(17)25(26,27)28)16(9-4-2)19(15)33-21(24(31)32)18-13-35-23(29-18)14-10-6-5-7-11-14/h5-7,10-13,21H,3-4,8-9H2,1-2H3,(H,31,32)
InChIKeyAMEJXUGMXINUJR-UHFFFAOYSA-N
XLogP7.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
CID 10186568
sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
CID 161124959
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-methylpropanoic acid
CID 10292707
2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
CID 90763901
6-propan-2-yloxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 166044899
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
ethyl (3R)-3-hydroxy-3-(2-phenyl-1,3-thiazol-4-yl)propanoate
CID 102139996
2-(2-phenyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891277
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-2-carboxylic acid
CID 11775185
5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
CID 172965388
methyl 2-hydroxy-2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 70818588

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid (CID 10185575) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1csc(-c2ccccc2)n1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is AMEJXUGMXINUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-3-8-15-12-17-20(34-30-22(17)25(26,27)28)16(9-4-2)19(15)33-21(24(31)32)18-13-35-23(29-18)14-10-6-5-7-11-14/h5-7,10-13,21H,3-4,8-9H2,1-2H3,(H,31,32).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 504.53 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 10185575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).