methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate

C25H18F7NO2 — CID 176526259

IUPACmethyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C25H18F7NO2/c1-35-23(34)24(14-16-10-6-3-7-11-16,13-12-15-8-4-2-5-9-15)33-22-20(28)18(26)17(25(30,31)32)19(27)21(22)29/h2-13,33H,14H2,1H3/b13-12+
InChIKeyBXJNWFIASCGHRF-OUKQBFOZSA-N
MW497.41 g/mol
LogP6.54
Rot. Bonds7

About methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate

methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate (PubChem CID 176526259) has the molecular formula C25H18F7NO2 and a molecular weight of 497.41 g/mol. Its IUPAC name is methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
PubChem CID176526259
Molecular FormulaC25H18F7NO2
Molecular Weight497.41 g/mol
Exact Mass497.12
IUPAC Namemethyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C25H18F7NO2/c1-35-23(34)24(14-16-10-6-3-7-11-16,13-12-15-8-4-2-5-9-15)33-22-20(28)18(26)17(25(30,31)32)19(27)21(22)29/h2-13,33H,14H2,1H3/b13-12+
InChIKeyBXJNWFIASCGHRF-OUKQBFOZSA-N
XLogP6.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The IUPAC name of methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate (CID 176526259) is methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate.
What is the SMILES notation for methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The canonical SMILES for methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate is COC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The InChIKey is BXJNWFIASCGHRF-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H18F7NO2/c1-35-23(34)24(14-16-10-6-3-7-11-16,13-12-15-8-4-2-5-9-15)33-22-20(28)18(26)17(25(30,31)32)19(27)21(22)29/h2-13,33H,14H2,1H3/b13-12+.
What are the key properties of methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate has a molecular weight of 497.41 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyl-4-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate is sourced from PubChem (CID 176526259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).