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

C18H17BClFN2O5 — CID 58079992

IUPAC3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine
SMILES[C-]#[N+]c1cc(Cl)c(Oc2cc3c(cc2F)B(O)OC3)nc1OCCOC(C)C
InChIInChI=1S/C18H17BClFN2O5/c1-10(2)25-4-5-26-18-15(22-3)8-13(20)17(23-18)28-16-6-11-9-27-19(24)12(11)7-14(16)21/h6-8,10,24H,4-5,9H2,1-2H3
InChIKeyVLQALXJFWLCMCH-UHFFFAOYSA-N
MW406.61 g/mol
LogP3.24
Rot. Bonds7

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

3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine (PubChem CID 58079992) has the molecular formula C18H17BClFN2O5 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine
PubChem CID58079992
Molecular FormulaC18H17BClFN2O5
Molecular Weight406.61 g/mol
Exact Mass406.09
IUPAC Name3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine
SMILES[C-]#[N+]c1cc(Cl)c(Oc2cc3c(cc2F)B(O)OC3)nc1OCCOC(C)C
InChIInChI=1S/C18H17BClFN2O5/c1-10(2)25-4-5-26-18-15(22-3)8-13(20)17(23-18)28-16-6-11-9-27-19(24)12(11)7-14(16)21/h6-8,10,24H,4-5,9H2,1-2H3
InChIKeyVLQALXJFWLCMCH-UHFFFAOYSA-N
XLogP3.24
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-6-(1-hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 53344586
5-Chloro-2-(2,3-dimethoxypropoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
CID 53346232
5-Chloro-2-(2-cyclopropoxyethoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
CID 66726625
5-Chloro-6-(7-fluoro-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 66726637
5-Chloro-6-(1-hydroxy-7-methyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 66726657
5-Chloro-6-(7-fluoro-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(4-oxopentyloxy)nicotinonitrile
CID 66726665
6-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methoxypyridine
CID 57968823
6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methoxypyridine
CID 57968920
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2,2,2-trifluoroethoxy)pyridine
CID 57969070
2-(2,2-difluoroethoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyanopyridine
CID 57969124
6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-(2-propan-2-yloxyethoxy)-4-(trifluoromethyl)pyridine
CID 58079898
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine?
The IUPAC name of 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine (CID 58079992) is 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine.
What is the SMILES notation for 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine?
The canonical SMILES for 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine is [C-]#[N+]c1cc(Cl)c(Oc2cc3c(cc2F)B(O)OC3)nc1OCCOC(C)C.
What is the InChIKey of 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine?
The InChIKey is VLQALXJFWLCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClFN2O5/c1-10(2)25-4-5-26-18-15(22-3)8-13(20)17(23-18)28-16-6-11-9-27-19(24)12(11)7-14(16)21/h6-8,10,24H,4-5,9H2,1-2H3.
What are the key properties of 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine?
3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine has a molecular weight of 406.61 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine is sourced from PubChem (CID 58079992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).