methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate

C18H14BNO5 — CID 160895340

IUPACmethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc3c(c2)COB3O)nc2ccccc12
InChIInChI=1S/C18H14BNO5/c1-23-18(21)14-9-17(20-16-5-3-2-4-13(14)16)25-12-6-7-15-11(8-12)10-24-19(15)22/h2-9,22H,10H2,1H3
InChIKeySOULLIRLRILJTF-UHFFFAOYSA-N
MW335.12 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate

methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate (PubChem CID 160895340) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate
PubChem CID160895340
Molecular FormulaC18H14BNO5
Molecular Weight335.12 g/mol
Exact Mass335.10
IUPAC Namemethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc3c(c2)COB3O)nc2ccccc12
InChIInChI=1S/C18H14BNO5/c1-23-18(21)14-9-17(20-16-5-3-2-4-13(14)16)25-12-6-7-15-11(8-12)10-24-19(15)22/h2-9,22H,10H2,1H3
InChIKeySOULLIRLRILJTF-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'}

Analyze methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate with MolForge

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669
2-Methoxy-4-quinolinecarboxylic acid
CID 1130354
Ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 618636
KF 17643
CID 132697
2-Pentyloxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339912
2-Butoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339913
2-Isobutoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339933
2-Ethoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339934
2-Methoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339951
2-Isopropoxy-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44363536
N-(4-ethoxyphenyl)-2-methoxyquinoline-4-carboxamide
CID 705265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate?
The IUPAC name of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate (CID 160895340) is methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate?
The canonical SMILES for methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate is COC(=O)c1cc(Oc2ccc3c(c2)COB3O)nc2ccccc12.
What is the InChIKey of methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-carboxylate?
The InChIKey is SOULLIRLRILJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO5/c1-23-18(21)14-9-17(20-16-5-3-2-4-13(14)16)25-12-6-7-15-11(8-12)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-4-carboxylate?
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-4-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-4-carboxylate is sourced from PubChem (CID 160895340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).