[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane

C22H39BO4Si — CID 90116676

IUPAC[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H39BO4Si/c1-15(2)28(16(3)4,17(5)6)25-18-12-13-19(20(14-18)24-11)23-26-21(7,8)22(9,10)27-23/h12-17H,1-11H3
InChIKeyVBFRIQGINFTQCC-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.55
Rot. Bonds7

About [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane

[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane (PubChem CID 90116676) has the molecular formula C22H39BO4Si and a molecular weight of 406.45 g/mol. Its IUPAC name is [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
PubChem CID90116676
Molecular FormulaC22H39BO4Si
Molecular Weight406.45 g/mol
Exact Mass406.27
IUPAC Name[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H39BO4Si/c1-15(2)28(16(3)4,17(5)6)25-18-12-13-19(20(14-18)24-11)23-26-21(7,8)22(9,10)27-23/h12-17H,1-11H3
InChIKeyVBFRIQGINFTQCC-UHFFFAOYSA-N
XLogP5.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-dimethylbutanoic acid
CID 68628047
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-(2-methoxy-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102531751
[5-methylsulfanyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxy-tri(propan-2-yl)silane
CID 163359570
N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 139592579
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171586084
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
(3,4-dimethylphenoxy)-tri(propan-2-yl)silane
CID 10356220
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-(2-ethyl-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121232302

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane?
The IUPAC name of [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane (CID 90116676) is [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane?
The InChIKey is VBFRIQGINFTQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BO4Si/c1-15(2)28(16(3)4,17(5)6)25-18-12-13-19(20(14-18)24-11)23-26-21(7,8)22(9,10)27-23/h12-17H,1-11H3.
What are the key properties of [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane?
[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane has a molecular weight of 406.45 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 90116676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).