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

C15H11F3O2S — CID 5378781

IUPAC(E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O)s1
InChIInChI=1S/C15H11F3O2S/c1-9-2-7-13(21-9)12(14(19)20)8-10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)/b12-8-
InChIKeyUTDVKGNXYGDZRN-WQLSENKSSA-N
MW312.31 g/mol
LogP4.70
Rot. Bonds3

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

(E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 5378781) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID5378781
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name(E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O)s1
InChIInChI=1S/C15H11F3O2S/c1-9-2-7-13(21-9)12(14(19)20)8-10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)/b12-8-
InChIKeyUTDVKGNXYGDZRN-WQLSENKSSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 5378781) is (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1ccc(/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O)s1.
What is the InChIKey of (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is UTDVKGNXYGDZRN-WQLSENKSSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-9-2-7-13(21-9)12(14(19)20)8-10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)/b12-8-.
What are the key properties of (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 312.31 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5378781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).