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

C28H22F3NO5 — CID 175512585

IUPAC2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccccc2)c(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c1
InChIInChI=1S/C28H22F3NO5/c29-28(30,31)36-23-9-5-4-8-21(23)26-22(27(37-32-26)19-11-12-19)16-35-24-14-17(15-25(33)34)10-13-20(24)18-6-2-1-3-7-18/h1-10,13-14,19H,11-12,15-16H2,(H,33,34)
InChIKeyMJORECOEEHTXJB-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.99
Rot. Bonds9

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

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid (PubChem CID 175512585) has the molecular formula C28H22F3NO5 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
PubChem CID175512585
Molecular FormulaC28H22F3NO5
Molecular Weight509.48 g/mol
Exact Mass509.15
IUPAC Name2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccccc2)c(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c1
InChIInChI=1S/C28H22F3NO5/c29-28(30,31)36-23-9-5-4-8-21(23)26-22(27(37-32-26)19-11-12-19)16-35-24-14-17(15-25(33)34)10-13-20(24)18-6-2-1-3-7-18/h1-10,13-14,19H,11-12,15-16H2,(H,33,34)
InChIKeyMJORECOEEHTXJB-UHFFFAOYSA-N
XLogP6.99
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid?
The IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid (CID 175512585) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid is O=C(O)Cc1ccc(-c2ccccc2)c(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c1.
What is the InChIKey of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid?
The InChIKey is MJORECOEEHTXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO5/c29-28(30,31)36-23-9-5-4-8-21(23)26-22(27(37-32-26)19-11-12-19)16-35-24-14-17(15-25(33)34)10-13-20(24)18-6-2-1-3-7-18/h1-10,13-14,19H,11-12,15-16H2,(H,33,34).
What are the key properties of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid?
2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid has a molecular weight of 509.48 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-4-phenylphenyl]acetic acid is sourced from PubChem (CID 175512585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).