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

C22H24BFN2O6 — CID 67440028

IUPAC6-[3-(1,3-dioxolan-2-yl)-2-fluoro-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(C3OCCO3)c2F)ccc1C#N
InChIInChI=1S/C22H24BFN2O6/c1-21(2)22(3,4)32-23(31-21)14-7-8-15(18(24)17(14)20-28-10-11-29-20)30-16-9-6-13(12-25)19(26-16)27-5/h6-9,20H,10-11H2,1-5H3
InChIKeyHKEHENTXCCUDIW-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.24
Rot. Bonds5

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

6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile (PubChem CID 67440028) has the molecular formula C22H24BFN2O6 and a molecular weight of 442.25 g/mol. Its IUPAC name is 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile
PubChem CID67440028
Molecular FormulaC22H24BFN2O6
Molecular Weight442.25 g/mol
Exact Mass442.17
IUPAC Name6-[3-(1,3-dioxolan-2-yl)-2-fluoro-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(C3OCCO3)c2F)ccc1C#N
InChIInChI=1S/C22H24BFN2O6/c1-21(2)22(3,4)32-23(31-21)14-7-8-15(18(24)17(14)20-28-10-11-29-20)30-16-9-6-13(12-25)19(26-16)27-5/h6-9,20H,10-11H2,1-5H3
InChIKeyHKEHENTXCCUDIW-UHFFFAOYSA-N
XLogP3.24
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile (CID 67440028) is 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-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(C3OCCO3)c2F)ccc1C#N.
What is the InChIKey of 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
The InChIKey is HKEHENTXCCUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BFN2O6/c1-21(2)22(3,4)32-23(31-21)14-7-8-15(18(24)17(14)20-28-10-11-29-20)30-16-9-6-13(12-25)19(26-16)27-5/h6-9,20H,10-11H2,1-5H3.
What are the key properties of 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile?
6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile has a molecular weight of 442.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 67440028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).