(4-tert-butylnaphthalen-2-yl)oxyboronic acid

C14H17BO3 — CID 175451277

IUPAC(4-tert-butylnaphthalen-2-yl)oxyboronic acid
SMILESCC(C)(C)c1cc(OB(O)O)cc2ccccc12
InChIInChI=1S/C14H17BO3/c1-14(2,3)13-9-11(18-15(16)17)8-10-6-4-5-7-12(10)13/h4-9,16-17H,1-3H3
InChIKeyHHBKXTMGXYGRBP-UHFFFAOYSA-N
MW244.10 g/mol
LogP2.49
Rot. Bonds2

About (4-tert-butylnaphthalen-2-yl)oxyboronic acid

(4-tert-butylnaphthalen-2-yl)oxyboronic acid (PubChem CID 175451277) has the molecular formula C14H17BO3 and a molecular weight of 244.10 g/mol. Its IUPAC name is (4-tert-butylnaphthalen-2-yl)oxyboronic acid.

Molecular Properties

Compound Name(4-tert-butylnaphthalen-2-yl)oxyboronic acid
PubChem CID175451277
Molecular FormulaC14H17BO3
Molecular Weight244.10 g/mol
Exact Mass244.13
IUPAC Name(4-tert-butylnaphthalen-2-yl)oxyboronic acid
SMILESCC(C)(C)c1cc(OB(O)O)cc2ccccc12
InChIInChI=1S/C14H17BO3/c1-14(2,3)13-9-11(18-15(16)17)8-10-6-4-5-7-12(10)13/h4-9,16-17H,1-3H3
InChIKeyHHBKXTMGXYGRBP-UHFFFAOYSA-N
XLogP2.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-ditert-butylnaphthalene
CID 14173307
1-bromo-3-tert-butylnaphthalen-2-ol
CID 164578016
(3-methylnaphthalen-1-yl)oxyboronic acid
CID 150524774
2-bromo-4-tert-butylnaphthalen-1-ol
CID 166610565
phenanthren-9-ylboronic acid
CID 158011086
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-naphthalen-2-yloxyphosphanyloxyphenyl)phenoxy]-naphthalen-2-yloxyphosphane
CID 21130823
benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
CID 87289195
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
4,10-ditert-butylpyrene
CID 140674457
4,9-ditert-butylphenanthrene
CID 140702343

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylnaphthalen-2-yl)oxyboronic acid?
The IUPAC name of (4-tert-butylnaphthalen-2-yl)oxyboronic acid (CID 175451277) is (4-tert-butylnaphthalen-2-yl)oxyboronic acid.
What is the SMILES notation for (4-tert-butylnaphthalen-2-yl)oxyboronic acid?
The canonical SMILES for (4-tert-butylnaphthalen-2-yl)oxyboronic acid is CC(C)(C)c1cc(OB(O)O)cc2ccccc12.
What is the InChIKey of (4-tert-butylnaphthalen-2-yl)oxyboronic acid?
The InChIKey is HHBKXTMGXYGRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO3/c1-14(2,3)13-9-11(18-15(16)17)8-10-6-4-5-7-12(10)13/h4-9,16-17H,1-3H3.
What are the key properties of (4-tert-butylnaphthalen-2-yl)oxyboronic acid?
(4-tert-butylnaphthalen-2-yl)oxyboronic acid has a molecular weight of 244.10 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylnaphthalen-2-yl)oxyboronic acid is sourced from PubChem (CID 175451277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).