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

C19H16F3NO4 — CID 55310901

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESO=C(CCCn1c(=O)oc2ccccc21)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)14-6-3-5-13(11-14)12-26-17(24)9-4-10-23-15-7-1-2-8-16(15)27-18(23)25/h1-3,5-8,11H,4,9-10,12H2
InChIKeyARBBASMBLBMOMP-UHFFFAOYSA-N
MW379.33 g/mol
LogP4.14
Rot. Bonds6

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

[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55310901) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55310901
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESO=C(CCCn1c(=O)oc2ccccc21)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)14-6-3-5-13(11-14)12-26-17(24)9-4-10-23-15-7-1-2-8-16(15)27-18(23)25/h1-3,5-8,11H,4,9-10,12H2
InChIKeyARBBASMBLBMOMP-UHFFFAOYSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 7791072
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250446
3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27990480
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31871907
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705664
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55310901) is [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is O=C(CCCn1c(=O)oc2ccccc21)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is ARBBASMBLBMOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-19(21,22)14-6-3-5-13(11-14)12-26-17(24)9-4-10-23-15-7-1-2-8-16(15)27-18(23)25/h1-3,5-8,11H,4,9-10,12H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 379.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55310901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).