[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate

C19H18F3NO5 — CID 42972959

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1OC
InChIInChI=1S/C19H18F3NO5/c1-11(17(24)23-13-9-7-12(8-10-13)19(20,21)22)28-18(25)14-5-4-6-15(26-2)16(14)27-3/h4-11H,1-3H3,(H,23,24)
InChIKeyGYWVGKCAOOVXIQ-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.91
Rot. Bonds6

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate (PubChem CID 42972959) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
PubChem CID42972959
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1OC
InChIInChI=1S/C19H18F3NO5/c1-11(17(24)23-13-9-7-12(8-10-13)19(20,21)22)28-18(25)14-5-4-6-15(26-2)16(14)27-3/h4-11H,1-3H3,(H,23,24)
InChIKeyGYWVGKCAOOVXIQ-UHFFFAOYSA-N
XLogP3.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 46790416
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311724
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate (CID 42972959) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)Nc2ccc(C(F)(F)F)cc2)c1OC.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate?
The InChIKey is GYWVGKCAOOVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-11(17(24)23-13-9-7-12(8-10-13)19(20,21)22)28-18(25)14-5-4-6-15(26-2)16(14)27-3/h4-11H,1-3H3,(H,23,24).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate has a molecular weight of 397.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 42972959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).