methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate

C18H14F3NO3 — CID 3124212

IUPACmethyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-25-17(24)15(11-16(23)12-6-3-2-4-7-12)22-14-9-5-8-13(10-14)18(19,20)21/h2-11,22H,1H3
InChIKeyPUWKMMGTFVHNIR-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.06
Rot. Bonds5

About methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate

methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 3124212) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID3124212
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO3/c1-25-17(24)15(11-16(23)12-6-3-2-4-7-12)22-14-9-5-8-13(10-14)18(19,20)21/h2-11,22H,1H3
InChIKeyPUWKMMGTFVHNIR-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19020460
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
propan-2-yl (E)-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922520
3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
CID 87669692

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate (CID 3124212) is methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate is COC(=O)C(=CC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is PUWKMMGTFVHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-25-17(24)15(11-16(23)12-6-3-2-4-7-12)22-14-9-5-8-13(10-14)18(19,20)21/h2-11,22H,1H3.
What are the key properties of methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 349.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 3124212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).