(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol

C20H17BO3 — CID 162673555

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C20H17BO3/c22-20(17-10-11-18-13-24-21(23)19(18)12-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,20,22-23H,13H2
InChIKeyPFOJUENABLPYED-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.65
Rot. Bonds3

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol (PubChem CID 162673555) has the molecular formula C20H17BO3 and a molecular weight of 316.17 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol
PubChem CID162673555
Molecular FormulaC20H17BO3
Molecular Weight316.17 g/mol
Exact Mass316.13
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C20H17BO3/c22-20(17-10-11-18-13-24-21(23)19(18)12-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,20,22-23H,13H2
InChIKeyPFOJUENABLPYED-UHFFFAOYSA-N
XLogP2.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol (CID 162673555) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol is OB1OCc2ccc(C(O)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol?
The InChIKey is PFOJUENABLPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BO3/c22-20(17-10-11-18-13-24-21(23)19(18)12-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,20,22-23H,13H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol has a molecular weight of 316.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-phenylphenyl)methanol is sourced from PubChem (CID 162673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).