2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid

C17H10ClF3O3 — CID 46865971

IUPAC2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1C#Cc1ccccc1Cl
InChIInChI=1S/C17H10ClF3O3/c18-14-4-2-1-3-11(14)5-6-12-9-13(17(19,20)21)7-8-15(12)24-10-16(22)23/h1-4,7-9H,10H2,(H,22,23)
InChIKeyHBPXNLJJXXAIFM-UHFFFAOYSA-N
MW354.71 g/mol
LogP4.22
Rot. Bonds3

About 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 46865971) has the molecular formula C17H10ClF3O3 and a molecular weight of 354.71 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID46865971
Molecular FormulaC17H10ClF3O3
Molecular Weight354.71 g/mol
Exact Mass354.03
IUPAC Name2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1C#Cc1ccccc1Cl
InChIInChI=1S/C17H10ClF3O3/c18-14-4-2-1-3-11(14)5-6-12-9-13(17(19,20)21)7-8-15(12)24-10-16(22)23/h1-4,7-9H,10H2,(H,22,23)
InChIKeyHBPXNLJJXXAIFM-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 46865971) is 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1C#Cc1ccccc1Cl.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is HBPXNLJJXXAIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3O3/c18-14-4-2-1-3-11(14)5-6-12-9-13(17(19,20)21)7-8-15(12)24-10-16(22)23/h1-4,7-9H,10H2,(H,22,23).
What are the key properties of 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 354.71 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 46865971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).