furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol

C19H18BNO5 — CID 163892777

IUPACfuran-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol
SMILESOB1OCc2cc(Oc3ccc(CNC(O)c4ccco4)cc3)ccc21
InChIInChI=1S/C19H18BNO5/c22-19(18-2-1-9-24-18)21-11-13-3-5-15(6-4-13)26-16-7-8-17-14(10-16)12-25-20(17)23/h1-10,19,21-23H,11-12H2
InChIKeyQCZNRLHRKSQFRO-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.07
Rot. Bonds6

About furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol

furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol (PubChem CID 163892777) has the molecular formula C19H18BNO5 and a molecular weight of 351.17 g/mol. Its IUPAC name is furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol.

Molecular Properties

Compound Namefuran-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol
PubChem CID163892777
Molecular FormulaC19H18BNO5
Molecular Weight351.17 g/mol
Exact Mass351.13
IUPAC Namefuran-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol
SMILESOB1OCc2cc(Oc3ccc(CNC(O)c4ccco4)cc3)ccc21
InChIInChI=1S/C19H18BNO5/c22-19(18-2-1-9-24-18)21-11-13-3-5-15(6-4-13)26-16-7-8-17-14(10-16)12-25-20(17)23/h1-10,19,21-23H,11-12H2
InChIKeyQCZNRLHRKSQFRO-UHFFFAOYSA-N
XLogP2.07
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
CID 157428038
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
(1R)-1-(furan-2-yl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 81402794
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
(2-amino-3-methylphenyl)-[[4-(3-bromophenoxy)phenyl]methylamino]methanol
CID 143856463
1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
CID 123320807
ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
CID 162221319
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
CID 162618392
(1S)-N-[(4-cyclopropylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403532

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol?
The IUPAC name of furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol (CID 163892777) is furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol.
What is the SMILES notation for furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol?
The canonical SMILES for furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol is OB1OCc2cc(Oc3ccc(CNC(O)c4ccco4)cc3)ccc21.
What is the InChIKey of furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol?
The InChIKey is QCZNRLHRKSQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BNO5/c22-19(18-2-1-9-24-18)21-11-13-3-5-15(6-4-13)26-16-7-8-17-14(10-16)12-25-20(17)23/h1-10,19,21-23H,11-12H2.
What are the key properties of furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol?
furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol has a molecular weight of 351.17 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]methylamino]methanol is sourced from PubChem (CID 163892777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).