[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate

C23H18F3NO2 — CID 122196515

IUPAC[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)18-11-6-12-19(16-18)27-21-14-5-4-13-20(21)22(28)29-15-7-10-17-8-2-1-3-9-17/h1-14,16,27H,15H2/b10-7+
InChIKeyOAGBLSUDLZZXKV-JXMROGBWSA-N
MW397.40 g/mol
LogP6.32
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate

[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 122196515) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID122196515
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3NO2/c24-23(25,26)18-11-6-12-19(16-18)27-21-14-5-4-13-20(21)22(28)29-15-7-10-17-8-2-1-3-9-17/h1-14,16,27H,15H2/b10-7+
InChIKeyOAGBLSUDLZZXKV-JXMROGBWSA-N
XLogP6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 122196515) is [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate is O=C(OC/C=C/c1ccccc1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is OAGBLSUDLZZXKV-JXMROGBWSA-N. The full InChI is InChI=1S/C23H18F3NO2/c24-23(25,26)18-11-6-12-19(16-18)27-21-14-5-4-13-20(21)22(28)29-15-7-10-17-8-2-1-3-9-17/h1-14,16,27H,15H2/b10-7+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 397.40 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 122196515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).