2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole

C16H21BN2O3 — CID 172644599

IUPAC2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-8-11(9-13(10-12)20-5)14-18-6-7-19-14/h6-10H,1-5H3,(H,18,19)
InChIKeyNJWJJKQPYBLDJF-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.38
Rot. Bonds3

About 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole

2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole (PubChem CID 172644599) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
PubChem CID172644599
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-8-11(9-13(10-12)20-5)14-18-6-7-19-14/h6-10H,1-5H3,(H,18,19)
InChIKeyNJWJJKQPYBLDJF-UHFFFAOYSA-N
XLogP2.38
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyphenyl)-1H-imidazole;dihydrochloride
CID 139785129
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644171
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645036
N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 56973232
2-[3-(1,3-dioxan-5-yl)-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644907
2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine
CID 68843961
2-(3-methoxyphenyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 52988020

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The IUPAC name of 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole (CID 172644599) is 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole.
What is the SMILES notation for 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The canonical SMILES for 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ncc[nH]2)c1.
What is the InChIKey of 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The InChIKey is NJWJJKQPYBLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-8-11(9-13(10-12)20-5)14-18-6-7-19-14/h6-10H,1-5H3,(H,18,19).
What are the key properties of 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole has a molecular weight of 300.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole is sourced from PubChem (CID 172644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).