3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

C17H12BFO4 — CID 140761844

IUPAC3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(OCC#Cc1ccccc1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C17H12BFO4/c19-16-9-13-11-23-18(21)15(13)10-14(16)17(20)22-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,8,11H2
InChIKeyYNRYXNKDHJHWQM-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.25
Rot. Bonds2

About 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (PubChem CID 140761844) has the molecular formula C17H12BFO4 and a molecular weight of 310.09 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
PubChem CID140761844
Molecular FormulaC17H12BFO4
Molecular Weight310.09 g/mol
Exact Mass310.08
IUPAC Name3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESO=C(OCC#Cc1ccccc1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C17H12BFO4/c19-16-9-13-11-23-18(21)15(13)10-14(16)17(20)22-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,8,11H2
InChIKeyYNRYXNKDHJHWQM-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
N-(2,4-dimethoxyphenyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 140761946
3-phenylprop-2-ynyl methylsulfanylformate
CID 121220624
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895324
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The IUPAC name of 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (CID 140761844) is 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.
What is the SMILES notation for 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The canonical SMILES for 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is O=C(OCC#Cc1ccccc1)c1cc2c(cc1F)COB2O.
What is the InChIKey of 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The InChIKey is YNRYXNKDHJHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BFO4/c19-16-9-13-11-23-18(21)15(13)10-14(16)17(20)22-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,8,11H2.
What are the key properties of 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate has a molecular weight of 310.09 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is sourced from PubChem (CID 140761844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).