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

C23H24F3NO5 — CID 142176298

IUPACmethyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
SMILESCCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)OC
InChIInChI=1S/C23H24F3NO5/c1-3-4-11-31-20(22(29)30-2)13-16-7-10-19-18(12-16)21(28)27(32-19)14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3
InChIKeyVCDGMDNESGXKPA-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.56
Rot. Bonds9

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

methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate (PubChem CID 142176298) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
PubChem CID142176298
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Namemethyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
SMILESCCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)OC
InChIInChI=1S/C23H24F3NO5/c1-3-4-11-31-20(22(29)30-2)13-16-7-10-19-18(12-16)21(28)27(32-19)14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3
InChIKeyVCDGMDNESGXKPA-UHFFFAOYSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The IUPAC name of methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate (CID 142176298) is methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The canonical SMILES for methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate is CCCCOC(Cc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1)C(=O)OC.
What is the InChIKey of methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
The InChIKey is VCDGMDNESGXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO5/c1-3-4-11-31-20(22(29)30-2)13-16-7-10-19-18(12-16)21(28)27(32-19)14-15-5-8-17(9-6-15)23(24,25)26/h5-10,12,20H,3-4,11,13-14H2,1-2H3.
What are the key properties of methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate?
methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate has a molecular weight of 451.44 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate is sourced from PubChem (CID 142176298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).