2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BO3 — CID 102424460

IUPAC2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3/c1-12(11-13-7-9-14(18-6)10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,12H,11H2,1-6H3
InChIKeyHVVSKLMYOHBQLP-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.72
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102424460) has the molecular formula C16H25BO3 and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102424460
Molecular FormulaC16H25BO3
Molecular Weight276.19 g/mol
Exact Mass276.19
IUPAC Name2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO3/c1-12(11-13-7-9-14(18-6)10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,12H,11H2,1-6H3
InChIKeyHVVSKLMYOHBQLP-UHFFFAOYSA-N
XLogP3.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,5S,6R)-7-(4-methoxyphenyl)-3,5,6-trimethylheptyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165413285
(1R)-4-(4-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine;hydrochloride
CID 168920113
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177450927
N-[1-(4-methoxyphenyl)propan-2-yl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359265
tert-butyl-[(4R)-7-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptoxy]-dimethylsilane
CID 154585596
[(1R)-2-(3-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-dimethyl-phenylsilane
CID 71561091

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102424460) is 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HVVSKLMYOHBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO3/c1-12(11-13-7-9-14(18-6)10-8-13)17-19-15(2,3)16(4,5)20-17/h7-10,12H,11H2,1-6H3.
What are the key properties of 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102424460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).