5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile

C18H15BClFN2O5 — CID 66726665

IUPAC5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2cc(F)c3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H15BClFN2O5/c1-10(24)3-2-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(25)16(12)15(21)7-13/h5-7,25H,2-4,9H2,1H3
InChIKeyXONFIBGUKUGPPG-UHFFFAOYSA-N
MW404.59 g/mol
LogP2.50
Rot. Bonds7

About 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile

5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile (PubChem CID 66726665) has the molecular formula C18H15BClFN2O5 and a molecular weight of 404.59 g/mol. Its IUPAC name is 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
PubChem CID66726665
Molecular FormulaC18H15BClFN2O5
Molecular Weight404.59 g/mol
Exact Mass404.07
IUPAC Name5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2cc(F)c3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H15BClFN2O5/c1-10(24)3-2-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(25)16(12)15(21)7-13/h5-7,25H,2-4,9H2,1H3
InChIKeyXONFIBGUKUGPPG-UHFFFAOYSA-N
XLogP2.50
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 52.50
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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Related Compounds

5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one
CID 58079927
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
CID 90113318
6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
CID 53346445
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
CID 46184479
(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672971
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90461931
2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
CID 160965477

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile (CID 66726665) is 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile is CC(=O)CCCOc1nc(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-(4-oxopentoxy)pyridine-3-carbonitrile?
The InChIKey is XONFIBGUKUGPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BClFN2O5/c1-10(24)3-2-4-26-17-11(8-22)6-14(20)18(23-17)28-13-5-12-9-27-19(25)16(12)15(21)7-13/h5-7,25H,2-4,9H2,1H3.
What are the key properties of 5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile has a molecular weight of 404.59 g/mol, XLogP of 2.50, 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-(4-oxopentoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 66726665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).