[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C19H15F3N2O6 — CID 55374829

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O6/c1-10(17(26)23-12-3-5-13(6-4-12)30-19(20,21)22)29-18(27)11-2-7-14-15(8-11)28-9-16(25)24-14/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyIJKRHBYVWLNQKR-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.10
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55374829) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55374829
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O6/c1-10(17(26)23-12-3-5-13(6-4-12)30-19(20,21)22)29-18(27)11-2-7-14-15(8-11)28-9-16(25)24-14/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyIJKRHBYVWLNQKR-UHFFFAOYSA-N
XLogP3.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 26702173
2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17011277
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
(2R)-2-(4-ethylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 35181696
2-(4-ethylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 43843044
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55404888
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55374829) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is CC(OC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is IJKRHBYVWLNQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-10(17(26)23-12-3-5-13(6-4-12)30-19(20,21)22)29-18(27)11-2-7-14-15(8-11)28-9-16(25)24-14/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 424.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55374829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).