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

C18H14F3NO4 — CID 33071387

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO4/c19-18(20,21)12-7-5-11(6-8-12)10-25-16(23)9-15-17(24)22-13-3-1-2-4-14(13)26-15/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1
InChIKeyFMGQHHBOGWKNPN-OAHLLOKOSA-N
MW365.31 g/mol
LogP3.54
Rot. Bonds4

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

[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 33071387) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID33071387
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(C[C@H]1Oc2ccccc2NC1=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO4/c19-18(20,21)12-7-5-11(6-8-12)10-25-16(23)9-15-17(24)22-13-3-1-2-4-14(13)26-15/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1
InChIKeyFMGQHHBOGWKNPN-OAHLLOKOSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 33071381
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8700810
2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 166216656
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40505300
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 51642203
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
ethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 37147904
N-benzyl-N-cyclopropyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42943383
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 41067208

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 33071387) is [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is O=C(C[C@H]1Oc2ccccc2NC1=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is FMGQHHBOGWKNPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14F3NO4/c19-18(20,21)12-7-5-11(6-8-12)10-25-16(23)9-15-17(24)22-13-3-1-2-4-14(13)26-15/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 365.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 33071387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).