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

C28H22F3NO4 — CID 170551892

IUPAC2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)cc2)cc1
InChIInChI=1S/C28H22F3NO4/c29-28(30,31)24-4-2-1-3-22(24)26-23(27(36-32-26)20-9-10-20)16-35-21-13-11-19(12-14-21)18-7-5-17(6-8-18)15-25(33)34/h1-8,11-14,20H,9-10,15-16H2,(H,33,34)
InChIKeyYHGKLNPKFIHCFF-UHFFFAOYSA-N
MW493.48 g/mol
LogP7.11
Rot. Bonds8

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

2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 170551892) has the molecular formula C28H22F3NO4 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
PubChem CID170551892
Molecular FormulaC28H22F3NO4
Molecular Weight493.48 g/mol
Exact Mass493.15
IUPAC Name2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)cc2)cc1
InChIInChI=1S/C28H22F3NO4/c29-28(30,31)24-4-2-1-3-22(24)26-23(27(36-32-26)20-9-10-20)16-35-21-13-11-19(12-14-21)18-7-5-17(6-8-18)15-25(33)34/h1-8,11-14,20H,9-10,15-16H2,(H,33,34)
InChIKeyYHGKLNPKFIHCFF-UHFFFAOYSA-N
XLogP7.11
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid (CID 170551892) is 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is YHGKLNPKFIHCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4/c29-28(30,31)24-4-2-1-3-22(24)26-23(27(36-32-26)20-9-10-20)16-35-21-13-11-19(12-14-21)18-7-5-17(6-8-18)15-25(33)34/h1-8,11-14,20H,9-10,15-16H2,(H,33,34).
What are the key properties of 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid?
2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 493.48 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 170551892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).