(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate

C18H19F2NO3 — CID 19765433

IUPAC(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C18H19F2NO3/c1-2-3-4-5-12-23-14-8-6-13(7-9-14)18(22)24-15-10-11-16(19)21-17(15)20/h6-11H,2-5,12H2,1H3
InChIKeyZCXITMGLSUOKFN-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.54
Rot. Bonds8

About (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate

(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate (PubChem CID 19765433) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate
PubChem CID19765433
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C18H19F2NO3/c1-2-3-4-5-12-23-14-8-6-13(7-9-14)18(22)24-15-10-11-16(19)21-17(15)20/h6-11H,2-5,12H2,1H3
InChIKeyZCXITMGLSUOKFN-UHFFFAOYSA-N
XLogP4.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate (CID 19765433) is (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate?
The InChIKey is ZCXITMGLSUOKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-2-3-4-5-12-23-14-8-6-13(7-9-14)18(22)24-15-10-11-16(19)21-17(15)20/h6-11H,2-5,12H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate?
(2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate has a molecular weight of 335.35 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-pyridinyl) 4-hexoxybenzoate is sourced from PubChem (CID 19765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).