(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid

C26H18F3NO2S — CID 102140999

IUPAC(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(F)(F)F
InChIInChI=1S/C26H18F3NO2S/c27-26(28,29)23(25(31)32)17-22-15-16-24(33-22)18-11-13-21(14-12-18)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H,(H,31,32)/b23-17+
InChIKeyXIZOSMVGEXUJPD-HAVVHWLPSA-N
MW465.50 g/mol
LogP7.92
Rot. Bonds6

About (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid

(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 102140999) has the molecular formula C26H18F3NO2S and a molecular weight of 465.50 g/mol. Its IUPAC name is (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID102140999
Molecular FormulaC26H18F3NO2S
Molecular Weight465.50 g/mol
Exact Mass465.10
IUPAC Name(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(F)(F)F
InChIInChI=1S/C26H18F3NO2S/c27-26(28,29)23(25(31)32)17-22-15-16-24(33-22)18-11-13-21(14-12-18)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H,(H,31,32)/b23-17+
InChIKeyXIZOSMVGEXUJPD-HAVVHWLPSA-N
XLogP7.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid (CID 102140999) is (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)C(F)(F)F.
What is the InChIKey of (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is XIZOSMVGEXUJPD-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H18F3NO2S/c27-26(28,29)23(25(31)32)17-22-15-16-24(33-22)18-11-13-21(14-12-18)30(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H,(H,31,32)/b23-17+.
What are the key properties of (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 465.50 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 102140999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).