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

C24H24F3NO5 — CID 142176309

IUPAC2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)OC1CCCCC1
InChIInChI=1S/C24H24F3NO5/c25-24(26,27)17-9-6-15(7-10-17)14-28-22(29)19-12-16(8-11-20(19)33-28)13-21(23(30)31)32-18-4-2-1-3-5-18/h6-12,18,21H,1-5,13-14H2,(H,30,31)
InChIKeyRNLYSNHJJRHSHM-UHFFFAOYSA-N
MW463.45 g/mol
LogP5.01
Rot. Bonds7

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

2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (PubChem CID 142176309) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
PubChem CID142176309
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESO=C(O)C(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)OC1CCCCC1
InChIInChI=1S/C24H24F3NO5/c25-24(26,27)17-9-6-15(7-10-17)14-28-22(29)19-12-16(8-11-20(19)33-28)13-21(23(30)31)32-18-4-2-1-3-5-18/h6-12,18,21H,1-5,13-14H2,(H,30,31)
InChIKeyRNLYSNHJJRHSHM-UHFFFAOYSA-N
XLogP5.01
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (CID 142176309) is 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is O=C(O)C(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The InChIKey is RNLYSNHJJRHSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5/c25-24(26,27)17-9-6-15(7-10-17)14-28-22(29)19-12-16(8-11-20(19)33-28)13-21(23(30)31)32-18-4-2-1-3-5-18/h6-12,18,21H,1-5,13-14H2,(H,30,31).
What are the key properties of 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid has a molecular weight of 463.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 142176309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).