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

C28H27F3N2O5 — CID 10208599

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
InChIKeyWWFHJMOXDLBQPD-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.93
Rot. Bonds11

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

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid (PubChem CID 10208599) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
PubChem CID10208599
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35)
InChIKeyWWFHJMOXDLBQPD-UHFFFAOYSA-N
XLogP6.93
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid (CID 10208599) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid?
The InChIKey is WWFHJMOXDLBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-3-7-18-15-22-25(38-33-26(22)28(29,30)31)21(8-4-2)23(18)37-24(27(34)35)17-10-12-20(13-11-17)36-16-19-9-5-6-14-32-19/h5-6,9-15,24H,3-4,7-8,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid has a molecular weight of 528.53 g/mol, XLogP of 6.93, 11 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-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 10208599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).