2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C22H30BNO4 — CID 172610275

IUPAC2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(OCCCCOCc3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-12-13-20(24-16-19)26-15-9-8-14-25-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3
InChIKeyFBUQPKZFJNAVFQ-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.76
Rot. Bonds9

About 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 172610275) has the molecular formula C22H30BNO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID172610275
Molecular FormulaC22H30BNO4
Molecular Weight383.30 g/mol
Exact Mass383.23
IUPAC Name2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(OCCCCOCc3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-12-13-20(24-16-19)26-15-9-8-14-25-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3
InChIKeyFBUQPKZFJNAVFQ-UHFFFAOYSA-N
XLogP3.76
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-ol
CID 170985302
2-(2-bromoethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66977689
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
CID 145274926
2-(3,3-dimethylbutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155645580
N,N-diethyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]ethanamine
CID 71304214
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89054038
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484
2-(4-phenylmethoxybutoxy)pyridine
CID 23045271
2-(2-methoxy-2-methylpropoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58496303
5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87421696

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 172610275) is 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(OCCCCOCc3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is FBUQPKZFJNAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)19-12-13-20(24-16-19)26-15-9-8-14-25-17-18-10-6-5-7-11-18/h5-7,10-13,16H,8-9,14-15,17H2,1-4H3.
What are the key properties of 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 383.30 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 172610275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).