2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid

C25H24F3NO5 — CID 91290511

IUPAC2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c(C2CC2)cc1OCC(=O)O
InChIInChI=1S/C25H24F3NO5/c1-15-11-22(18(16-8-9-16)12-21(15)33-14-24(30)31)32-10-4-7-23-29-20(13-34-23)17-5-2-3-6-19(17)25(26,27)28/h2-3,5-6,11-13,16H,4,7-10,14H2,1H3,(H,30,31)
InChIKeyDNCKGCQCCYTSOD-UHFFFAOYSA-N
MW475.46 g/mol
LogP6.02
Rot. Bonds10

About 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid

2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid (PubChem CID 91290511) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
PubChem CID91290511
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c(C2CC2)cc1OCC(=O)O
InChIInChI=1S/C25H24F3NO5/c1-15-11-22(18(16-8-9-16)12-21(15)33-14-24(30)31)32-10-4-7-23-29-20(13-34-23)17-5-2-3-6-19(17)25(26,27)28/h2-3,5-6,11-13,16H,4,7-10,14H2,1H3,(H,30,31)
InChIKeyDNCKGCQCCYTSOD-UHFFFAOYSA-N
XLogP6.02
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid (CID 91290511) is 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid is Cc1cc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c(C2CC2)cc1OCC(=O)O.
What is the InChIKey of 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The InChIKey is DNCKGCQCCYTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-15-11-22(18(16-8-9-16)12-21(15)33-14-24(30)31)32-10-4-7-23-29-20(13-34-23)17-5-2-3-6-19(17)25(26,27)28/h2-3,5-6,11-13,16H,4,7-10,14H2,1H3,(H,30,31).
What are the key properties of 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid has a molecular weight of 475.46 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-2-methyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 91290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).