methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate

C21H20F3NO5 — CID 142176369

IUPACmethyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc2on(Cc3ccc(C)cc3)c(=O)c2c1)OCC(F)(F)F
InChIInChI=1S/C21H20F3NO5/c1-13-3-5-14(6-4-13)11-25-19(26)16-9-15(7-8-17(16)30-25)10-18(20(27)28-2)29-12-21(22,23)24/h3-9,18H,10-12H2,1-2H3
InChIKeyIGMUXNKPOXCFHU-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.61
Rot. Bonds7

About methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate

methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 142176369) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID142176369
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Namemethyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc2on(Cc3ccc(C)cc3)c(=O)c2c1)OCC(F)(F)F
InChIInChI=1S/C21H20F3NO5/c1-13-3-5-14(6-4-13)11-25-19(26)16-9-15(7-8-17(16)30-25)10-18(20(27)28-2)29-12-21(22,23)24/h3-9,18H,10-12H2,1-2H3
InChIKeyIGMUXNKPOXCFHU-UHFFFAOYSA-N
XLogP3.61
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate (CID 142176369) is methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(Cc1ccc2on(Cc3ccc(C)cc3)c(=O)c2c1)OCC(F)(F)F.
What is the InChIKey of methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is IGMUXNKPOXCFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-13-3-5-14(6-4-13)11-25-19(26)16-9-15(7-8-17(16)30-25)10-18(20(27)28-2)29-12-21(22,23)24/h3-9,18H,10-12H2,1-2H3.
What are the key properties of methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate?
methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 423.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-methylphenyl)methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 142176369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).