ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole

C20H31BO2 — CID 157341473

IUPACethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
SMILESCB1OCc2cc(Oc3ccccc3)ccc21.CC.CC.CC
InChIInChI=1S/C14H13BO2.3C2H6/c1-15-14-8-7-13(9-11(14)10-16-15)17-12-5-3-2-4-6-12;3*1-2/h2-9H,10H2,1H3;3*1-2H3
InChIKeyBGLHNUHKQFLGAX-UHFFFAOYSA-N
MW314.28 g/mol
LogP5.92
Rot. Bonds2

About ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole

ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole (PubChem CID 157341473) has the molecular formula C20H31BO2 and a molecular weight of 314.28 g/mol. Its IUPAC name is ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Nameethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
PubChem CID157341473
Molecular FormulaC20H31BO2
Molecular Weight314.28 g/mol
Exact Mass314.24
IUPAC Nameethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
SMILESCB1OCc2cc(Oc3ccccc3)ccc21.CC.CC.CC
InChIInChI=1S/C14H13BO2.3C2H6/c1-15-14-8-7-13(9-11(14)10-16-15)17-12-5-3-2-4-6-12;3*1-2/h2-9H,10H2,1H3;3*1-2H3
InChIKeyBGLHNUHKQFLGAX-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
[2-formamido-5-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methyl formate
CID 88865499
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
2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 159159444
ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 157376549
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole?
The IUPAC name of ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole (CID 157341473) is ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole?
The canonical SMILES for ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole is CB1OCc2cc(Oc3ccccc3)ccc21.CC.CC.CC.
What is the InChIKey of ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole?
The InChIKey is BGLHNUHKQFLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO2.3C2H6/c1-15-14-8-7-13(9-11(14)10-16-15)17-12-5-3-2-4-6-12;3*1-2/h2-9H,10H2,1H3;3*1-2H3.
What are the key properties of ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole?
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole has a molecular weight of 314.28 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 157341473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).