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

C19H21F2NO3 — CID 19765359

IUPAC(2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C19H21F2NO3/c1-2-3-4-5-6-13-24-15-9-7-14(8-10-15)19(23)25-16-11-12-17(20)22-18(16)21/h7-12H,2-6,13H2,1H3
InChIKeyQPICLXGDLFZGHW-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.93
Rot. Bonds9

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

(2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate (PubChem CID 19765359) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate
PubChem CID19765359
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1
InChIInChI=1S/C19H21F2NO3/c1-2-3-4-5-6-13-24-15-9-7-14(8-10-15)19(23)25-16-11-12-17(20)22-18(16)21/h7-12H,2-6,13H2,1H3
InChIKeyQPICLXGDLFZGHW-UHFFFAOYSA-N
XLogP4.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.93
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-heptoxybenzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate (CID 19765359) is (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(F)nc2F)cc1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate?
The InChIKey is QPICLXGDLFZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-2-3-4-5-6-13-24-15-9-7-14(8-10-15)19(23)25-16-11-12-17(20)22-18(16)21/h7-12H,2-6,13H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate?
(2,6-difluoro-3-pyridinyl) 4-heptoxybenzoate has a molecular weight of 349.38 g/mol, XLogP of 4.93, 9 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-heptoxybenzoate is sourced from PubChem (CID 19765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).