4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol

C17H22BBrO3 — CID 170524064

IUPAC4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
SMILESCC1(C)OB(/C=C/c2cc(Br)cc(C3CC3)c2O)OC1(C)C
InChIInChI=1S/C17H22BBrO3/c1-16(2)17(3,4)22-18(21-16)8-7-12-9-13(19)10-14(15(12)20)11-5-6-11/h7-11,20H,5-6H2,1-4H3/b8-7+
InChIKeyPRVATJWNVXBCDX-BQYQJAHWSA-N
MW365.08 g/mol
LogP4.68
Rot. Bonds3

About 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol

4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol (PubChem CID 170524064) has the molecular formula C17H22BBrO3 and a molecular weight of 365.08 g/mol. Its IUPAC name is 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
PubChem CID170524064
Molecular FormulaC17H22BBrO3
Molecular Weight365.08 g/mol
Exact Mass364.08
IUPAC Name4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
SMILESCC1(C)OB(/C=C/c2cc(Br)cc(C3CC3)c2O)OC1(C)C
InChIInChI=1S/C17H22BBrO3/c1-16(2)17(3,4)22-18(21-16)8-7-12-9-13(19)10-14(15(12)20)11-5-6-11/h7-11,20H,5-6H2,1-4H3/b8-7+
InChIKeyPRVATJWNVXBCDX-BQYQJAHWSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.08
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The IUPAC name of 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol (CID 170524064) is 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol.
What is the SMILES notation for 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The canonical SMILES for 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol is CC1(C)OB(/C=C/c2cc(Br)cc(C3CC3)c2O)OC1(C)C.
What is the InChIKey of 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The InChIKey is PRVATJWNVXBCDX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22BBrO3/c1-16(2)17(3,4)22-18(21-16)8-7-12-9-13(19)10-14(15(12)20)11-5-6-11/h7-11,20H,5-6H2,1-4H3/b8-7+.
What are the key properties of 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol has a molecular weight of 365.08 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol is sourced from PubChem (CID 170524064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).