4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid

C16H16FNO3 — CID 107875380

IUPAC4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(F)c2)nc1
InChIInChI=1S/C16H16FNO3/c1-16(2,3)10-4-7-14(18-9-10)21-11-5-6-12(15(19)20)13(17)8-11/h4-9H,1-3H3,(H,19,20)
InChIKeyXDZBKZFDKDQTQA-UHFFFAOYSA-N
MW289.31 g/mol
LogP4.01
Rot. Bonds3

About 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid

4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid (PubChem CID 107875380) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid
PubChem CID107875380
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(F)c2)nc1
InChIInChI=1S/C16H16FNO3/c1-16(2,3)10-4-7-14(18-9-10)21-11-5-6-12(15(19)20)13(17)8-11/h4-9H,1-3H3,(H,19,20)
InChIKeyXDZBKZFDKDQTQA-UHFFFAOYSA-N
XLogP4.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 4-methoxybenzoate
CID 6383144
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
11-(2-Pyridin-3-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44209424
3-Methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
CID 16495727
4-(Methoxycarbonyl)phenyl nicotinate
CID 797304
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222
6-Phenoxynicotinic Acid
CID 2776497
Ethyl 4-[3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]benzoate
CID 2822193
4-Tert-butylphenyl nicotinate
CID 765763

Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid (CID 107875380) is 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid is CC(C)(C)c1ccc(Oc2ccc(C(=O)O)c(F)c2)nc1.
What is the InChIKey of 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The InChIKey is XDZBKZFDKDQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-16(2,3)10-4-7-14(18-9-10)21-11-5-6-12(15(19)20)13(17)8-11/h4-9H,1-3H3,(H,19,20).
What are the key properties of 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid?
4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 107875380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).