ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate

C15H18F3NO5 — CID 19578934

IUPACethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1cc(C)ccc1OC)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-4-24-13(21)14(22,15(16,17)18)8-12(20)19-10-7-9(2)5-6-11(10)23-3/h5-7,22H,4,8H2,1-3H3,(H,19,20)
InChIKeyINRORJVMDFZONK-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate

ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 19578934) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID19578934
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1cc(C)ccc1OC)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-4-24-13(21)14(22,15(16,17)18)8-12(20)19-10-7-9(2)5-6-11(10)23-3/h5-7,22H,4,8H2,1-3H3,(H,19,20)
InChIKeyINRORJVMDFZONK-UHFFFAOYSA-N
XLogP2.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-3-hydroxy-N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butanamide
CID 823256
methyl 4-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765003
N-(2-methoxy-5-methylphenyl)-3-methyl-3-(methylamino)butanamide
CID 110838289
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
CID 94270072
N-(2-methoxy-5-methylphenyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 51283496
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
N-(2-methoxy-5-methylphenyl)-3-(4-methylanilino)propanamide
CID 109034471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate (CID 19578934) is ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC(=O)Nc1cc(C)ccc1OC)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is INRORJVMDFZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-4-24-13(21)14(22,15(16,17)18)8-12(20)19-10-7-9(2)5-6-11(10)23-3/h5-7,22H,4,8H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 349.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 19578934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).