ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate

C17H16BFO5 — CID 67568864

IUPACethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(Oc2ccc3c(c2)COB3O)cc1C
InChIInChI=1S/C17H16BFO5/c1-3-22-17(20)13-8-15(19)16(6-10(13)2)24-12-4-5-14-11(7-12)9-23-18(14)21/h4-8,21H,3,9H2,1-2H3
InChIKeyDGLDHXMUKVVALG-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.32
Rot. Bonds4

About ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate

ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate (PubChem CID 67568864) has the molecular formula C17H16BFO5 and a molecular weight of 330.12 g/mol. Its IUPAC name is ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
PubChem CID67568864
Molecular FormulaC17H16BFO5
Molecular Weight330.12 g/mol
Exact Mass330.11
IUPAC Nameethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
SMILESCCOC(=O)c1cc(F)c(Oc2ccc3c(c2)COB3O)cc1C
InChIInChI=1S/C17H16BFO5/c1-3-22-17(20)13-8-15(19)16(6-10(13)2)24-12-4-5-14-11(7-12)9-23-18(14)21/h4-8,21H,3,9H2,1-2H3
InChIKeyDGLDHXMUKVVALG-UHFFFAOYSA-N
XLogP2.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.32
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

ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
CID 162221319
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
ethyl 2-(3,4-difluorophenoxy)benzoate
CID 175272248
ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate?
The IUPAC name of ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate (CID 67568864) is ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate.
What is the SMILES notation for ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate?
The canonical SMILES for ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate is CCOC(=O)c1cc(F)c(Oc2ccc3c(c2)COB3O)cc1C.
What is the InChIKey of ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate?
The InChIKey is DGLDHXMUKVVALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BFO5/c1-3-22-17(20)13-8-15(19)16(6-10(13)2)24-12-4-5-14-11(7-12)9-23-18(14)21/h4-8,21H,3,9H2,1-2H3.
What are the key properties of ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate?
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate has a molecular weight of 330.12 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate is sourced from PubChem (CID 67568864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).