2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid

C22H22F3NO5 — CID 142176289

IUPAC2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESCCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C22H22F3NO5/c1-2-3-10-30-19(21(28)29)12-15-6-9-18-17(11-15)20(27)26(31-18)13-14-4-7-16(8-5-14)22(23,24)25/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,28,29)
InChIKeyKQOZVPAHULGZPW-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.47
Rot. Bonds9

About 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid

2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (PubChem CID 142176289) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
PubChem CID142176289
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESCCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C22H22F3NO5/c1-2-3-10-30-19(21(28)29)12-15-6-9-18-17(11-15)20(27)26(31-18)13-14-4-7-16(8-5-14)22(23,24)25/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,28,29)
InChIKeyKQOZVPAHULGZPW-UHFFFAOYSA-N
XLogP4.47
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.47
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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Related Compounds

(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 139894771
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177447
2-propan-2-yloxy-3-[7-[4-(trifluoromethyl)benzoyl]-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]propanoic acid
CID 142176186
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232558
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (CID 142176289) is 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is CCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)O.
What is the InChIKey of 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The InChIKey is KQOZVPAHULGZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-2-3-10-30-19(21(28)29)12-15-6-9-18-17(11-15)20(27)26(31-18)13-14-4-7-16(8-5-14)22(23,24)25/h4-9,11,19H,2-3,10,12-13H2,1H3,(H,28,29).
What are the key properties of 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid has a molecular weight of 437.41 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 142176289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).