pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate

C17H17F2NO2 — CID 42604733

IUPACpentyl 3,4-difluoro-2-pyridin-2-ylbenzoate
SMILESCCCCCOC(=O)c1ccc(F)c(F)c1-c1ccccn1
InChIInChI=1S/C17H17F2NO2/c1-2-3-6-11-22-17(21)12-8-9-13(18)16(19)15(12)14-7-4-5-10-20-14/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyFLSFLVWPAWKSRL-UHFFFAOYSA-N
MW305.32 g/mol
LogP4.37
Rot. Bonds6

About pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate

pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate (PubChem CID 42604733) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namepentyl 3,4-difluoro-2-pyridin-2-ylbenzoate
PubChem CID42604733
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Namepentyl 3,4-difluoro-2-pyridin-2-ylbenzoate
SMILESCCCCCOC(=O)c1ccc(F)c(F)c1-c1ccccn1
InChIInChI=1S/C17H17F2NO2/c1-2-3-6-11-22-17(21)12-8-9-13(18)16(19)15(12)14-7-4-5-10-20-14/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyFLSFLVWPAWKSRL-UHFFFAOYSA-N
XLogP4.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate?
The IUPAC name of pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate (CID 42604733) is pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate.
What is the SMILES notation for pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate?
The canonical SMILES for pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate is CCCCCOC(=O)c1ccc(F)c(F)c1-c1ccccn1.
What is the InChIKey of pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate?
The InChIKey is FLSFLVWPAWKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-2-3-6-11-22-17(21)12-8-9-13(18)16(19)15(12)14-7-4-5-10-20-14/h4-5,7-10H,2-3,6,11H2,1H3.
What are the key properties of pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate?
pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate has a molecular weight of 305.32 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3,4-difluoro-2-pyridin-2-ylbenzoate is sourced from PubChem (CID 42604733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).