1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol

C17H18BrNO2 — CID 105123843

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol
SMILESOC(CCc1ccccn1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H18BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h1-3,7,9-10,16,20H,4-6,8,11H2
InChIKeyVBADLVYOLPZUKU-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.32
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol (PubChem CID 105123843) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol
PubChem CID105123843
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol
SMILESOC(CCc1ccccn1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H18BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h1-3,7,9-10,16,20H,4-6,8,11H2
InChIKeyVBADLVYOLPZUKU-UHFFFAOYSA-N
XLogP3.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-4-pyridin-2-ylbutan-2-ol
CID 105087342
1-(2-bromo-5-methoxyphenyl)-4-pyridin-2-ylbutan-2-ol
CID 105100110
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanol
CID 107502934
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-bromo-2-methylphenyl)ethanol
CID 115830920
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-bromo-2-fluorophenyl)ethanol
CID 107954109
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
1-(3-bromo-5-chlorophenyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 107947763
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115830873
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114877893
1-(3,4-dihydro-2H-chromen-8-yl)-3-pyridin-2-ylpropan-1-ol
CID 105130678

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol (CID 105123843) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol is OC(CCc1ccccn1)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol?
The InChIKey is VBADLVYOLPZUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h1-3,7,9-10,16,20H,4-6,8,11H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol has a molecular weight of 348.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-pyridin-2-ylbutan-2-ol is sourced from PubChem (CID 105123843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).