[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C18H14F3NO5 — CID 55543753

IUPAC[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)27-13-7-5-12(6-8-13)10-26-17(24)9-22-14-3-1-2-4-15(14)25-11-16(22)23/h1-8H,9-11H2
InChIKeyJHDWMTKBLIWUBC-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.05
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 55543753) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID55543753
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1C(=O)COc2ccccc21)OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)27-13-7-5-12(6-8-13)10-26-17(24)9-22-14-3-1-2-4-15(14)25-11-16(22)23/h1-8H,9-11H2
InChIKeyJHDWMTKBLIWUBC-UHFFFAOYSA-N
XLogP3.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16571840
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
(4-cyanophenyl)methyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 31601831
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321705
(3-chlorophenyl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8629989
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 55543753) is [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is O=C(CN1C(=O)COc2ccccc21)OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is JHDWMTKBLIWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c19-18(20,21)27-13-7-5-12(6-8-13)10-26-17(24)9-22-14-3-1-2-4-15(14)25-11-16(22)23/h1-8H,9-11H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 381.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 55543753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).