3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid

C18H13ClF3NO3 — CID 54582630

IUPAC3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
InChIKeyKJKPJGXGFQYFKV-UHFFFAOYSA-N
MW383.75 g/mol
LogP5.13
Rot. Bonds5

About 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 54582630) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid
PubChem CID54582630
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25)
InChIKeyKJKPJGXGFQYFKV-UHFFFAOYSA-N
XLogP5.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid (CID 54582630) is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is KJKPJGXGFQYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c1-2-3-12(8-16(24)25)11-4-6-14(7-5-11)26-17-15(19)9-13(10-23-17)18(20,21)22/h4-7,9-10,12H,8H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 383.75 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 54582630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).