6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile

C20H20BFN2O5 — CID 86636443

IUPAC6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(C=O)c2F)ccc1C#N
InChIInChI=1S/C20H20BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-7-8-15(17(22)13(14)11-25)27-16-9-6-12(10-23)18(24-16)26-5/h6-9,11H,1-5H3
InChIKeyASLXFZPZBIJNKZ-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.00
Rot. Bonds5

About 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile

6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile (PubChem CID 86636443) has the molecular formula C20H20BFN2O5 and a molecular weight of 398.20 g/mol. Its IUPAC name is 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile
PubChem CID86636443
Molecular FormulaC20H20BFN2O5
Molecular Weight398.20 g/mol
Exact Mass398.14
IUPAC Name6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(C=O)c2F)ccc1C#N
InChIInChI=1S/C20H20BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-7-8-15(17(22)13(14)11-25)27-16-9-6-12(10-23)18(24-16)26-5/h6-9,11H,1-5H3
InChIKeyASLXFZPZBIJNKZ-UHFFFAOYSA-N
XLogP3.00
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile (CID 86636443) is 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile is COc1nc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(C=O)c2F)ccc1C#N.
What is the InChIKey of 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The InChIKey is ASLXFZPZBIJNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BFN2O5/c1-19(2)20(3,4)29-21(28-19)14-7-8-15(17(22)13(14)11-25)27-16-9-6-12(10-23)18(24-16)26-5/h6-9,11H,1-5H3.
What are the key properties of 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile has a molecular weight of 398.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 86636443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).