(4-tert-butylphenoxy)-phenylborinic acid

C16H19BO2 — CID 175423701

IUPAC(4-tert-butylphenoxy)-phenylborinic acid
SMILESCC(C)(C)c1ccc(OB(O)c2ccccc2)cc1
InChIInChI=1S/C16H19BO2/c1-16(2,3)13-9-11-15(12-10-13)19-17(18)14-7-5-4-6-8-14/h4-12,18H,1-3H3
InChIKeyYVPDOCRXJKNOBD-UHFFFAOYSA-N
MW254.14 g/mol
LogP2.75
Rot. Bonds3

About (4-tert-butylphenoxy)-phenylborinic acid

(4-tert-butylphenoxy)-phenylborinic acid (PubChem CID 175423701) has the molecular formula C16H19BO2 and a molecular weight of 254.14 g/mol. Its IUPAC name is (4-tert-butylphenoxy)-phenylborinic acid.

Molecular Properties

Compound Name(4-tert-butylphenoxy)-phenylborinic acid
PubChem CID175423701
Molecular FormulaC16H19BO2
Molecular Weight254.14 g/mol
Exact Mass254.15
IUPAC Name(4-tert-butylphenoxy)-phenylborinic acid
SMILESCC(C)(C)c1ccc(OB(O)c2ccccc2)cc1
InChIInChI=1S/C16H19BO2/c1-16(2,3)13-9-11-15(12-10-13)19-17(18)14-7-5-4-6-8-14/h4-12,18H,1-3H3
InChIKeyYVPDOCRXJKNOBD-UHFFFAOYSA-N
XLogP2.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
(1-hydroxy-2,2-dimethylpropoxy)-phenylborinic acid
CID 54261856
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
phenyl 4-tert-butylbenzoate
CID 733785
(2-hydroxy-2-methylpropyl)peroxy-phenylborinic acid
CID 140987419
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
CID 171375456
CID 171375456
phenyl(pyridin-2-yloxy)borinic acid
CID 69283495
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
(4-tert-butylphenoxy)-methylalumanylium
CID 21461042
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenoxy)-phenylborinic acid?
The IUPAC name of (4-tert-butylphenoxy)-phenylborinic acid (CID 175423701) is (4-tert-butylphenoxy)-phenylborinic acid.
What is the SMILES notation for (4-tert-butylphenoxy)-phenylborinic acid?
The canonical SMILES for (4-tert-butylphenoxy)-phenylborinic acid is CC(C)(C)c1ccc(OB(O)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenoxy)-phenylborinic acid?
The InChIKey is YVPDOCRXJKNOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO2/c1-16(2,3)13-9-11-15(12-10-13)19-17(18)14-7-5-4-6-8-14/h4-12,18H,1-3H3.
What are the key properties of (4-tert-butylphenoxy)-phenylborinic acid?
(4-tert-butylphenoxy)-phenylborinic acid has a molecular weight of 254.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenoxy)-phenylborinic acid is sourced from PubChem (CID 175423701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).