4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline

C17H13BFNO3 — CID 157368975

IUPAC4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline
SMILESCc1ccc2nc(Oc3ccc4c(c3)COB4O)cc(F)c2c1
InChIInChI=1S/C17H13BFNO3/c1-10-2-5-16-13(6-10)15(19)8-17(20-16)23-12-3-4-14-11(7-12)9-22-18(14)21/h2-8,21H,9H2,1H3
InChIKeyBJNHWFYTIQXAQM-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.69
Rot. Bonds2

About 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline

4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline (PubChem CID 157368975) has the molecular formula C17H13BFNO3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline.

Molecular Properties

Compound Name4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline
PubChem CID157368975
Molecular FormulaC17H13BFNO3
Molecular Weight309.11 g/mol
Exact Mass309.10
IUPAC Name4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline
SMILESCc1ccc2nc(Oc3ccc4c(c3)COB4O)cc(F)c2c1
InChIInChI=1S/C17H13BFNO3/c1-10-2-5-16-13(6-10)15(19)8-17(20-16)23-12-3-4-14-11(7-12)9-22-18(14)21/h2-8,21H,9H2,1H3
InChIKeyBJNHWFYTIQXAQM-UHFFFAOYSA-N
XLogP2.69
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
CID 162618392
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline?
The IUPAC name of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline (CID 157368975) is 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline.
What is the SMILES notation for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline?
The canonical SMILES for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline is Cc1ccc2nc(Oc3ccc4c(c3)COB4O)cc(F)c2c1.
What is the InChIKey of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline?
The InChIKey is BJNHWFYTIQXAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BFNO3/c1-10-2-5-16-13(6-10)15(19)8-17(20-16)23-12-3-4-14-11(7-12)9-22-18(14)21/h2-8,21H,9H2,1H3.
What are the key properties of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline?
4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline has a molecular weight of 309.11 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline is sourced from PubChem (CID 157368975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).