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

C19H16BNO5 — CID 157485910

IUPACethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C19H16BNO5/c1-2-24-19(22)15-4-3-5-17-14(15)7-9-18(21-17)26-13-6-8-16-12(10-13)11-25-20(16)23/h3-10,23H,2,11H2,1H3
InChIKeyBWSCHGDXHWKJRD-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.42
Rot. Bonds4

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

ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate (PubChem CID 157485910) has the molecular formula C19H16BNO5 and a molecular weight of 349.15 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
PubChem CID157485910
Molecular FormulaC19H16BNO5
Molecular Weight349.15 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C19H16BNO5/c1-2-24-19(22)15-4-3-5-17-14(15)7-9-18(21-17)26-13-6-8-16-12(10-13)11-25-20(16)23/h3-10,23H,2,11H2,1H3
InChIKeyBWSCHGDXHWKJRD-UHFFFAOYSA-N
XLogP2.42
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.42
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-(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
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
4'-[(2-Propylquinolin-4-yloxy)methyl]biphenyl-2-carboxylic acid
CID 11741515
2-(4-Phenoxyphenyl)quinoline-4-carboxylic acid
CID 71817178
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The IUPAC name of ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate (CID 157485910) is ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate is CCOC(=O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12.
What is the InChIKey of ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
The InChIKey is BWSCHGDXHWKJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BNO5/c1-2-24-19(22)15-4-3-5-17-14(15)7-9-18(21-17)26-13-6-8-16-12(10-13)11-25-20(16)23/h3-10,23H,2,11H2,1H3.
What are the key properties of ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate?
ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate has a molecular weight of 349.15 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylate is sourced from PubChem (CID 157485910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).