1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone

C18H14BNO4 — CID 159125271

IUPAC1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone
SMILESCC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C18H14BNO4/c1-11(21)14-3-2-4-17-15(14)6-8-18(20-17)24-13-5-7-16-12(9-13)10-23-19(16)22/h2-9,22H,10H2,1H3
InChIKeyKGERWLKZUWRILJ-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.45
Rot. Bonds3

About 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone

1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone (PubChem CID 159125271) has the molecular formula C18H14BNO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone
PubChem CID159125271
Molecular FormulaC18H14BNO4
Molecular Weight319.13 g/mol
Exact Mass319.10
IUPAC Name1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone
SMILESCC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C18H14BNO4/c1-11(21)14-3-2-4-17-15(14)6-8-18(20-17)24-13-5-7-16-12(9-13)10-23-19(16)22/h2-9,22H,10H2,1H3
InChIKeyKGERWLKZUWRILJ-UHFFFAOYSA-N
XLogP2.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(3-(3-(Quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10597634
2-(3-Hexanoylphenoxymethyl)quinoline
CID 13560729
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
CID 157181022
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid
CID 157204157
ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
CID 157485910
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-6-carboxylate
CID 157593957
1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-6-yl]ethanone
CID 158021698
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate
CID 160895340

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone?
The IUPAC name of 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone (CID 159125271) is 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone is CC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12.
What is the InChIKey of 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone?
The InChIKey is KGERWLKZUWRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO4/c1-11(21)14-3-2-4-17-15(14)6-8-18(20-17)24-13-5-7-16-12(9-13)10-23-19(16)22/h2-9,22H,10H2,1H3.
What are the key properties of 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone?
1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone has a molecular weight of 319.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinolin-5-yl]ethanone is sourced from PubChem (CID 159125271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).