2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

C22H14F3NO4 — CID 23540648

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3NO4/c23-22(24,25)15-5-3-4-14(12-15)19(21(27)28)29-16-10-8-13(9-11-16)20-26-17-6-1-2-7-18(17)30-20/h1-12,19H,(H,27,28)
InChIKeyFULUEFWFHVBHEI-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.72
Rot. Bonds5

About 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540648) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540648
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3NO4/c23-22(24,25)15-5-3-4-14(12-15)19(21(27)28)29-16-10-8-13(9-11-16)20-26-17-6-1-2-7-18(17)30-20/h1-12,19H,(H,27,28)
InChIKeyFULUEFWFHVBHEI-UHFFFAOYSA-N
XLogP5.72
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
CID 87618291
CID 87618291
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
CID 142810744
[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenyl] acetate
CID 142715984
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
CID 59713010
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetaldehyde;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 160786953
2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 171056439
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
CID 23540738
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenoxypropanamide
CID 2900094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 23540648) is 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Oc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FULUEFWFHVBHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4/c23-22(24,25)15-5-3-4-14(12-15)19(21(27)28)29-16-10-8-13(9-11-16)20-26-17-6-1-2-7-18(17)30-20/h1-12,19H,(H,27,28).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 413.35 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).