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

C18H14F3NO3 — CID 6051800

IUPACmethyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C(=C\C(=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/b15-11+
InChIKeyPUWKMMGTFVHNIR-RVDMUPIBSA-N
MW349.31 g/mol
LogP4.06
Rot. Bonds5

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

methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 6051800) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID6051800
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Namemethyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C(=C\C(=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/b15-11+
InChIKeyPUWKMMGTFVHNIR-RVDMUPIBSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate (CID 6051800) is methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is PUWKMMGTFVHNIR-RVDMUPIBSA-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/b15-11+.
What are the key properties of methyl (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate?
methyl (E)-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 (E)-4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 6051800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).