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

C22H20F3NO5 — CID 16734684

IUPAC2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)co2)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO5/c1-14-11-17(8-9-19(14)30-13-21(27)28)29-10-2-3-20-26-18(12-31-20)15-4-6-16(7-5-15)22(23,24)25/h4-9,11-12H,2-3,10,13H2,1H3,(H,27,28)
InChIKeyHKWZTGCRWWAYBG-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.14
Rot. Bonds9

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

2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid (PubChem CID 16734684) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
PubChem CID16734684
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)co2)ccc1OCC(=O)O
InChIInChI=1S/C22H20F3NO5/c1-14-11-17(8-9-19(14)30-13-21(27)28)29-10-2-3-20-26-18(12-31-20)15-4-6-16(7-5-15)22(23,24)25/h4-9,11-12H,2-3,10,13H2,1H3,(H,27,28)
InChIKeyHKWZTGCRWWAYBG-UHFFFAOYSA-N
XLogP5.14
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.14
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-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid (CID 16734684) is 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid is Cc1cc(OCCCc2nc(-c3ccc(C(F)(F)F)cc3)co2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
The InChIKey is HKWZTGCRWWAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-14-11-17(8-9-19(14)30-13-21(27)28)29-10-2-3-20-26-18(12-31-20)15-4-6-16(7-5-15)22(23,24)25/h4-9,11-12H,2-3,10,13H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid?
2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid has a molecular weight of 435.40 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 16734684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).