methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate

C18H14BNO5 — CID 157181022

IUPACmethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C18H14BNO5/c1-23-18(21)14-3-2-4-16-13(14)6-8-17(20-16)25-12-5-7-15-11(9-12)10-24-19(15)22/h2-9,22H,10H2,1H3
InChIKeyAOOLJWMGFCQRAB-UHFFFAOYSA-N
MW335.12 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate

methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate (PubChem CID 157181022) has the molecular formula C18H14BNO5 and a molecular weight of 335.12 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
PubChem CID157181022
Molecular FormulaC18H14BNO5
Molecular Weight335.12 g/mol
Exact Mass335.10
IUPAC Namemethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C18H14BNO5/c1-23-18(21)14-3-2-4-16-13(14)6-8-17(20-16)25-12-5-7-15-11(9-12)10-24-19(15)22/h2-9,22H,10H2,1H3
InChIKeyAOOLJWMGFCQRAB-UHFFFAOYSA-N
XLogP2.03
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid
CID 673703
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
4-Methoxy-5,6-dihydrobenzo[c]acridine-7-carboxylic acid
CID 5297786
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(1,3-Benzodioxol-5-yl)quinoline-4-carboxylic acid
CID 673730
2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 5735793
6-[4-(3-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10430678
4''-(2-Methyl-quinolin-4-yloxymethyl)-biphenyl-2-carboxylic acid
CID 10453972
4'-[(2-Ethylquinolin-4-yloxy)methyl]biphenyl-2-carboxylic acid
CID 10475047
2-(3-(3-(Quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10597634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The IUPAC name of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate (CID 157181022) is methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate.
What is the SMILES notation for methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The canonical SMILES for methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate is COC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12.
What is the InChIKey of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The InChIKey is AOOLJWMGFCQRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO5/c1-23-18(21)14-3-2-4-16-13(14)6-8-17(20-16)25-12-5-7-15-11(9-12)10-24-19(15)22/h2-9,22H,10H2,1H3.
What are the key properties of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate has a molecular weight of 335.12 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate is sourced from PubChem (CID 157181022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).