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

C26H18F3NO2S — CID 122232142

IUPAC(Z)-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-QJOMJCCJSA-N
MW465.50 g/mol
LogP7.92
Rot. Bonds6

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

(Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 122232142) has the molecular formula C26H18F3NO2S and a molecular weight of 465.50 g/mol. Its IUPAC name is (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID122232142
Molecular FormulaC26H18F3NO2S
Molecular Weight465.50 g/mol
Exact Mass465.10
IUPAC Name(Z)-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-QJOMJCCJSA-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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Related Compounds

(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 102140999
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 139260615
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143197461
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid (CID 122232142) is (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is XIZOSMVGEXUJPD-QJOMJCCJSA-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 (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid?
(Z)-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 (Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 122232142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).