methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate

C21H25BO4 — CID 172638888

IUPACmethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C21H25BO4/c1-20(2)21(3,4)26-22(25-20)18-8-6-7-16(14-18)13-15-9-11-17(12-10-15)19(23)24-5/h6-12,14H,13H2,1-5H3
InChIKeySCARRUNLGGDLLQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.36
Rot. Bonds4

About methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate

methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate (PubChem CID 172638888) has the molecular formula C21H25BO4 and a molecular weight of 352.24 g/mol. Its IUPAC name is methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
PubChem CID172638888
Molecular FormulaC21H25BO4
Molecular Weight352.24 g/mol
Exact Mass352.18
IUPAC Namemethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C21H25BO4/c1-20(2)21(3,4)26-22(25-20)18-8-6-7-16(14-18)13-15-9-11-17(12-10-15)19(23)24-5/h6-12,14H,13H2,1-5H3
InChIKeySCARRUNLGGDLLQ-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.36
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

methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate (CID 172638888) is methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate?
The InChIKey is SCARRUNLGGDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BO4/c1-20(2)21(3,4)26-22(25-20)18-8-6-7-16(14-18)13-15-9-11-17(12-10-15)19(23)24-5/h6-12,14H,13H2,1-5H3.
What are the key properties of methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate?
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate has a molecular weight of 352.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate is sourced from PubChem (CID 172638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).