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

C15H13F2NO3 — CID 19765519

IUPAC(2,6-difluoro-3-pyridinyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C15H13F2NO3/c1-2-9-20-11-5-3-10(4-6-11)15(19)21-12-7-8-13(16)18-14(12)17/h3-8H,2,9H2,1H3
InChIKeyYLNHFSVAIYOCRR-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.37
Rot. Bonds5

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

(2,6-difluoro-3-pyridinyl) 4-propoxybenzoate (PubChem CID 19765519) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-propoxybenzoate
PubChem CID19765519
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C15H13F2NO3/c1-2-9-20-11-5-3-10(4-6-11)15(19)21-12-7-8-13(16)18-14(12)17/h3-8H,2,9H2,1H3
InChIKeyYLNHFSVAIYOCRR-UHFFFAOYSA-N
XLogP3.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate (CID 19765519) is (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate?
The InChIKey is YLNHFSVAIYOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-2-9-20-11-5-3-10(4-6-11)15(19)21-12-7-8-13(16)18-14(12)17/h3-8H,2,9H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-propoxybenzoate?
(2,6-difluoro-3-pyridinyl) 4-propoxybenzoate has a molecular weight of 293.27 g/mol, XLogP of 3.37, 5 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-propoxybenzoate is sourced from PubChem (CID 19765519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).