5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

C18H17BClFN2O5 — CID 66726637

IUPAC5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H17BClFN2O5/c1-10(2)25-3-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(24)16(12)15(21)7-13/h5-7,10,24H,3-4,9H2,1-2H3
InChIKeyUPBKTTZHNZAEQA-UHFFFAOYSA-N
MW406.61 g/mol
LogP2.56
Rot. Bonds7

About 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (PubChem CID 66726637) has the molecular formula C18H17BClFN2O5 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
PubChem CID66726637
Molecular FormulaC18H17BClFN2O5
Molecular Weight406.61 g/mol
Exact Mass406.09
IUPAC Name5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H17BClFN2O5/c1-10(2)25-3-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(24)16(12)15(21)7-13/h5-7,10,24H,3-4,9H2,1-2H3
InChIKeyUPBKTTZHNZAEQA-UHFFFAOYSA-N
XLogP2.56
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (CID 66726637) is 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is CC(C)OCCOc1nc(Oc2cc(F)c3c(c2)COB3O)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The InChIKey is UPBKTTZHNZAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClFN2O5/c1-10(2)25-3-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(24)16(12)15(21)7-13/h5-7,10,24H,3-4,9H2,1-2H3.
What are the key properties of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile has a molecular weight of 406.61 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 66726637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).