6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one

HCID 66697239

Notes Reactions

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Basic information

Standard SMILES: CC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIKey: XGTNDKIVFHAEHY-UHFFFAOYSA-N
Molecular formula: C19H17ClF3NO4
Average molar mass: 415.8 g/mol
Monoisotopic mass: 415.0798202

Names & identifiers

Preferred name: 6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one
IUPAC: 6-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one

Names & synonyms

6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-oneSCHEMBL4744076-[2-(2-Chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one

Database identifiers

PubChem CID: 66697239

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 70 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 592

Related reactions

48 records

New reaction record

HRID 107826As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 158617As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 178543As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 183578As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 188884As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 815662As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 818519As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1114678As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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