2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid

C28H24F3NO5 — CID 170551912

IUPAC2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C28H24F3NO5/c1-17(2)27-23(26(32-37-27)22-8-3-4-9-24(22)36-28(29,30)31)16-35-21-12-10-19(11-13-21)20-7-5-6-18(14-20)15-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyUDRMHBQJHYIIKX-UHFFFAOYSA-N
MW511.50 g/mol
LogP7.24
Rot. Bonds9

About 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid

2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 170551912) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
PubChem CID170551912
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C28H24F3NO5/c1-17(2)27-23(26(32-37-27)22-8-3-4-9-24(22)36-28(29,30)31)16-35-21-12-10-19(11-13-21)20-7-5-6-18(14-20)15-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34)
InChIKeyUDRMHBQJHYIIKX-UHFFFAOYSA-N
XLogP7.24
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid (CID 170551912) is 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is UDRMHBQJHYIIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-17(2)27-23(26(32-37-27)22-8-3-4-9-24(22)36-28(29,30)31)16-35-21-12-10-19(11-13-21)20-7-5-6-18(14-20)15-25(33)34/h3-14,17H,15-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 511.50 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 170551912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).