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

C21H18F3NO4 — CID 90913403

IUPAC2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c1
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)17-8-2-1-7-16(17)18-13-29-19(25-18)9-4-10-28-15-6-3-5-14(11-15)12-20(26)27/h1-3,5-8,11,13H,4,9-10,12H2,(H,26,27)
InChIKeyKJLNSDCNDZWPGZ-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.00
Rot. Bonds8

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

2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid (PubChem CID 90913403) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid
PubChem CID90913403
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c1
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)17-8-2-1-7-16(17)18-13-29-19(25-18)9-4-10-28-15-6-3-5-14(11-15)12-20(26)27/h1-3,5-8,11,13H,4,9-10,12H2,(H,26,27)
InChIKeyKJLNSDCNDZWPGZ-UHFFFAOYSA-N
XLogP5.00
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid (CID 90913403) is 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCCc2nc(-c3ccccc3C(F)(F)F)co2)c1.
What is the InChIKey of 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid?
The InChIKey is KJLNSDCNDZWPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-21(23,24)17-8-2-1-7-16(17)18-13-29-19(25-18)9-4-10-28-15-6-3-5-14(11-15)12-20(26)27/h1-3,5-8,11,13H,4,9-10,12H2,(H,26,27).
What are the key properties of 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid?
2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid has a molecular weight of 405.37 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 90913403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).