2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid

C22H22F3NO4 — CID 10202354

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
InChIKeyFWIFZCRXGVVJKY-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.96
Rot. Bonds8

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid (PubChem CID 10202354) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
PubChem CID10202354
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
InChIKeyFWIFZCRXGVVJKY-UHFFFAOYSA-N
XLogP5.96
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 10185575
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
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
N-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-ethylphenyl)acetamide
CID 91386188
5,7-dipropyl-6-[2H-tetrazol-5-yl-[4-(trifluoromethyl)phenyl]methoxy]-3-(trifluoromethyl)-1,2-benzoxazole
CID 10279320
methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate
CID 91318800
(2S)-2-[(3-ethyl-2-oxo-5,7-dipropyl-1,3-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 11178156
2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
CID 87954125
6-propan-2-yloxy-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 166044899

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid (CID 10202354) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid?
The InChIKey is FWIFZCRXGVVJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid has a molecular weight of 421.42 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylacetic acid is sourced from PubChem (CID 10202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).