[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C20H18F3NO4 — CID 8935247

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO4/c1-13(19(26)24-16-8-10-17(27-2)11-9-16)28-18(25)12-5-14-3-6-15(7-4-14)20(21,22)23/h3-13H,1-2H3,(H,24,26)/b12-5+/t13-/m0/s1
InChIKeyXMIDZWMDXIMJJR-YFTXEMMHSA-N
MW393.36 g/mol
LogP4.30
Rot. Bonds6

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935247) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8935247
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO4/c1-13(19(26)24-16-8-10-17(27-2)11-9-16)28-18(25)12-5-14-3-6-15(7-4-14)20(21,22)23/h3-13H,1-2H3,(H,24,26)/b12-5+/t13-/m0/s1
InChIKeyXMIDZWMDXIMJJR-YFTXEMMHSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637171
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 42972929
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935205
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935210

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935247) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XMIDZWMDXIMJJR-YFTXEMMHSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-13(19(26)24-16-8-10-17(27-2)11-9-16)28-18(25)12-5-14-3-6-15(7-4-14)20(21,22)23/h3-13H,1-2H3,(H,24,26)/b12-5+/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 393.36 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).