[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate

C19H18F3NO5 — CID 46519596

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H18F3NO5/c1-10(18(24)23-15-9-8-14(20)16(21)17(15)22)28-19(25)11(2)27-13-6-4-12(26-3)5-7-13/h4-11H,1-3H3,(H,23,24)
InChIKeyKMBBUBMNRIYKLH-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.45
Rot. Bonds7

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate (PubChem CID 46519596) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
PubChem CID46519596
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C19H18F3NO5/c1-10(18(24)23-15-9-8-14(20)16(21)17(15)22)28-19(25)11(2)27-13-6-4-12(26-3)5-7-13/h4-11H,1-3H3,(H,23,24)
InChIKeyKMBBUBMNRIYKLH-UHFFFAOYSA-N
XLogP3.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
CID 7965434
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
(2R)-2-(4-cyanophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7503342
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55518336
(2R)-2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 7928461
(2S)-2-(4-benzoylphenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7717807
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866266
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
CID 55420222
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate (CID 46519596) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate is COc1ccc(OC(C)C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate?
The InChIKey is KMBBUBMNRIYKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-10(18(24)23-15-9-8-14(20)16(21)17(15)22)28-19(25)11(2)27-13-6-4-12(26-3)5-7-13/h4-11H,1-3H3,(H,23,24).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate has a molecular weight of 397.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 46519596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).