1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate

C31H28B2O11 — CID 162111388

IUPAC1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
SMILESCOc1cc(Oc2ccc3c(c2)COB3O)ccc1C(C)=O.COc1cc(Oc2ccc3c(c2)COB3O)ccc1OC=O
InChIInChI=1S/C16H15BO5.C15H13BO6/c1-10(18)14-5-3-13(8-16(14)20-2)22-12-4-6-15-11(7-12)9-21-17(15)19;1-19-15-7-12(3-5-14(15)20-9-17)22-11-2-4-13-10(6-11)8-21-16(13)18/h3-8,19H,9H2,1-2H3;2-7,9,18H,8H2,1H3
InChIKeyZGEUMSTVEZTWTG-UHFFFAOYSA-N
MW598.18 g/mol
LogP3.15
Rot. Bonds9

About 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate

1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate (PubChem CID 162111388) has the molecular formula C31H28B2O11 and a molecular weight of 598.18 g/mol. Its IUPAC name is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate.

Molecular Properties

Compound Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
PubChem CID162111388
Molecular FormulaC31H28B2O11
Molecular Weight598.18 g/mol
Exact Mass598.18
IUPAC Name1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
SMILESCOc1cc(Oc2ccc3c(c2)COB3O)ccc1C(C)=O.COc1cc(Oc2ccc3c(c2)COB3O)ccc1OC=O
InChIInChI=1S/C16H15BO5.C15H13BO6/c1-10(18)14-5-3-13(8-16(14)20-2)22-12-4-6-15-11(7-12)9-21-17(15)19;1-19-15-7-12(3-5-14(15)20-9-17)22-11-2-4-13-10(6-11)8-21-16(13)18/h3-8,19H,9H2,1-2H3;2-7,9,18H,8H2,1H3
InChIKeyZGEUMSTVEZTWTG-UHFFFAOYSA-N
XLogP3.15
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate with MolForge

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Related Compounds

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
CID 162221319
(2,4-dimethoxyphenyl) formate
CID 11137749
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 140761946
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231
(4-ethoxy-2-methoxyphenyl) formate
CID 54118275
carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))
CID 158210955
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate?
The IUPAC name of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate (CID 162111388) is 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate.
What is the SMILES notation for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate?
The canonical SMILES for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate is COc1cc(Oc2ccc3c(c2)COB3O)ccc1C(C)=O.COc1cc(Oc2ccc3c(c2)COB3O)ccc1OC=O.
What is the InChIKey of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate?
The InChIKey is ZGEUMSTVEZTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO5.C15H13BO6/c1-10(18)14-5-3-13(8-16(14)20-2)22-12-4-6-15-11(7-12)9-21-17(15)19;1-19-15-7-12(3-5-14(15)20-9-17)22-11-2-4-13-10(6-11)8-21-16(13)18/h3-8,19H,9H2,1-2H3;2-7,9,18H,8H2,1H3.
What are the key properties of 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate?
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate has a molecular weight of 598.18 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate is sourced from PubChem (CID 162111388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).