pentyl 5-fluoro-2-pyridin-2-ylbenzoate

C17H18FNO2 — CID 135058469

IUPACpentyl 5-fluoro-2-pyridin-2-ylbenzoate
SMILESCCCCCOC(=O)c1cc(F)ccc1-c1ccccn1
InChIInChI=1S/C17H18FNO2/c1-2-3-6-11-21-17(20)15-12-13(18)8-9-14(15)16-7-4-5-10-19-16/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyQNYLXLXKHTVZJO-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.23
Rot. Bonds6

About pentyl 5-fluoro-2-pyridin-2-ylbenzoate

pentyl 5-fluoro-2-pyridin-2-ylbenzoate (PubChem CID 135058469) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is pentyl 5-fluoro-2-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namepentyl 5-fluoro-2-pyridin-2-ylbenzoate
PubChem CID135058469
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namepentyl 5-fluoro-2-pyridin-2-ylbenzoate
SMILESCCCCCOC(=O)c1cc(F)ccc1-c1ccccn1
InChIInChI=1S/C17H18FNO2/c1-2-3-6-11-21-17(20)15-12-13(18)8-9-14(15)16-7-4-5-10-19-16/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyQNYLXLXKHTVZJO-UHFFFAOYSA-N
XLogP4.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 5-fluoro-2-pyridin-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 5-fluoro-2-pyridin-2-ylbenzoate?
The IUPAC name of pentyl 5-fluoro-2-pyridin-2-ylbenzoate (CID 135058469) is pentyl 5-fluoro-2-pyridin-2-ylbenzoate.
What is the SMILES notation for pentyl 5-fluoro-2-pyridin-2-ylbenzoate?
The canonical SMILES for pentyl 5-fluoro-2-pyridin-2-ylbenzoate is CCCCCOC(=O)c1cc(F)ccc1-c1ccccn1.
What is the InChIKey of pentyl 5-fluoro-2-pyridin-2-ylbenzoate?
The InChIKey is QNYLXLXKHTVZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-3-6-11-21-17(20)15-12-13(18)8-9-14(15)16-7-4-5-10-19-16/h4-5,7-10,12H,2-3,6,11H2,1H3.
What are the key properties of pentyl 5-fluoro-2-pyridin-2-ylbenzoate?
pentyl 5-fluoro-2-pyridin-2-ylbenzoate has a molecular weight of 287.33 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-fluoro-2-pyridin-2-ylbenzoate is sourced from PubChem (CID 135058469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).