2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol

C18H21BO4 — CID 144987923

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
SMILESCC1(C)OB(c2ccc(-c3c(O)cccc3O)cc2)OC1(C)C
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)13-10-8-12(9-11-13)16-14(20)6-5-7-15(16)21/h5-11,20-21H,1-4H3
InChIKeyZKADHCIKASXXEC-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.06
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol (PubChem CID 144987923) has the molecular formula C18H21BO4 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
PubChem CID144987923
Molecular FormulaC18H21BO4
Molecular Weight312.17 g/mol
Exact Mass312.15
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
SMILESCC1(C)OB(c2ccc(-c3c(O)cccc3O)cc2)OC1(C)C
InChIInChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)13-10-8-12(9-11-13)16-14(20)6-5-7-15(16)21/h5-11,20-21H,1-4H3
InChIKeyZKADHCIKASXXEC-UHFFFAOYSA-N
XLogP3.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenol
CID 162354292
CID 174044472
CID 174044472
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol (CID 144987923) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol is CC1(C)OB(c2ccc(-c3c(O)cccc3O)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol?
The InChIKey is ZKADHCIKASXXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)13-10-8-12(9-11-13)16-14(20)6-5-7-15(16)21/h5-11,20-21H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol has a molecular weight of 312.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol is sourced from PubChem (CID 144987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).