(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C20H28BBrO4 — CID 147182672

IUPAC(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1(OC(=O)c2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C20H28BBrO4/c1-18(2)19(3,4)26-21(25-18)16-13-14(22)9-10-15(16)17(23)24-20(5)11-7-6-8-12-20/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyBZWUALMJXQQFHJ-UHFFFAOYSA-N
MW423.16 g/mol
LogP4.63
Rot. Bonds3

About (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 147182672) has the molecular formula C20H28BBrO4 and a molecular weight of 423.16 g/mol. Its IUPAC name is (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID147182672
Molecular FormulaC20H28BBrO4
Molecular Weight423.16 g/mol
Exact Mass422.13
IUPAC Name(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC1(OC(=O)c2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)CCCCC1
InChIInChI=1S/C20H28BBrO4/c1-18(2)19(3,4)26-21(25-18)16-13-14(22)9-10-15(16)17(23)24-20(5)11-7-6-8-12-20/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyBZWUALMJXQQFHJ-UHFFFAOYSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.16
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 147182672) is (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC1(OC(=O)c2ccc(Br)cc2B2OC(C)(C)C(C)(C)O2)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is BZWUALMJXQQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BBrO4/c1-18(2)19(3,4)26-21(25-18)16-13-14(22)9-10-15(16)17(23)24-20(5)11-7-6-8-12-20/h9-10,13H,6-8,11-12H2,1-5H3.
What are the key properties of (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
(1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 423.16 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 147182672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).