4-(5-pentyl-2-pyridinyl)benzoic acid

C17H19NO2 — CID 2053671

IUPAC4-(5-pentyl-2-pyridinyl)benzoic acid
SMILESCCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20)
InChIKeyLLDGJJJHJCIBCL-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.18
Rot. Bonds6

About 4-(5-pentyl-2-pyridinyl)benzoic acid

4-(5-pentyl-2-pyridinyl)benzoic acid (PubChem CID 2053671) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(5-pentyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name4-(5-pentyl-2-pyridinyl)benzoic acid
PubChem CID2053671
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-(5-pentyl-2-pyridinyl)benzoic acid
SMILESCCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIInChI=1S/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20)
InChIKeyLLDGJJJHJCIBCL-UHFFFAOYSA-N
XLogP4.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pentyl-2-pyridinyl)benzoic acid?
The IUPAC name of 4-(5-pentyl-2-pyridinyl)benzoic acid (CID 2053671) is 4-(5-pentyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 4-(5-pentyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 4-(5-pentyl-2-pyridinyl)benzoic acid is CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1.
What is the InChIKey of 4-(5-pentyl-2-pyridinyl)benzoic acid?
The InChIKey is LLDGJJJHJCIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-(5-pentyl-2-pyridinyl)benzoic acid?
4-(5-pentyl-2-pyridinyl)benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 2053671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).