1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

C16H21BN2O3 — CID 66521574

IUPAC1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCOc1ccc(-n2cnc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)14-10-19(11-18-14)12-6-8-13(20-5)9-7-12/h6-11H,1-5H3
InChIKeyFORCMDRUDPJDDP-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.18
Rot. Bonds3

About 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 66521574) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID66521574
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCOc1ccc(-n2cnc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)14-10-19(11-18-14)12-6-8-13(20-5)9-7-12/h6-11H,1-5H3
InChIKeyFORCMDRUDPJDDP-UHFFFAOYSA-N
XLogP2.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyridine
CID 66521628
2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172644621
[1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-4-yl]-trimethylsilane
CID 24741791
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]pyrazine
CID 164662531
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-1-yl]benzonitrile
CID 66521635
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 66521590
N-[[1-(4-methoxyphenyl)imidazol-4-yl]methylidene]hydroxylamine
CID 71410965
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole
CID 172644354
10-(4-methoxyphenyl)-3,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 59302117
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 66521574) is 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is COc1ccc(-n2cnc(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is FORCMDRUDPJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)14-10-19(11-18-14)12-6-8-13(20-5)9-7-12/h6-11H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 300.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 66521574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).