3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

C21H11ClF3NO3 — CID 121271454

IUPAC3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C21H11ClF3NO3/c22-19-8-6-15(11-26-19)17-9-14(20(28)29)4-2-12(17)1-3-13-5-7-16(27)10-18(13)21(23,24)25/h2,4-11,27H,(H,28,29)
InChIKeyDOEMKXUZLYSLMK-UHFFFAOYSA-N
MW417.77 g/mol
LogP5.22
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (PubChem CID 121271454) has the molecular formula C21H11ClF3NO3 and a molecular weight of 417.77 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
PubChem CID121271454
Molecular FormulaC21H11ClF3NO3
Molecular Weight417.77 g/mol
Exact Mass417.04
IUPAC Name3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C21H11ClF3NO3/c22-19-8-6-15(11-26-19)17-9-14(20(28)29)4-2-12(17)1-3-13-5-7-16(27)10-18(13)21(23,24)25/h2,4-11,27H,(H,28,29)
InChIKeyDOEMKXUZLYSLMK-UHFFFAOYSA-N
XLogP5.22
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (CID 121271454) is 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2ccc(Cl)nc2)c1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The InChIKey is DOEMKXUZLYSLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NO3/c22-19-8-6-15(11-26-19)17-9-14(20(28)29)4-2-12(17)1-3-13-5-7-16(27)10-18(13)21(23,24)25/h2,4-11,27H,(H,28,29).
What are the key properties of 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid has a molecular weight of 417.77 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 121271454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).