1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol

C18H17BrO2 — CID 105079611

IUPAC1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(CC(O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C18H17BrO2/c1-11-6-12(2)8-13(7-11)9-16(20)17-10-14-4-3-5-15(19)18(14)21-17/h3-8,10,16,20H,9H2,1-2H3
InChIKeyPAGXSTZUNDDUGI-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.09
Rot. Bonds3

About 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol

1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol (PubChem CID 105079611) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol
PubChem CID105079611
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(CC(O)c2cc3cccc(Br)c3o2)c1
InChIInChI=1S/C18H17BrO2/c1-11-6-12(2)8-13(7-11)9-16(20)17-10-14-4-3-5-15(19)18(14)21-17/h3-8,10,16,20H,9H2,1-2H3
InChIKeyPAGXSTZUNDDUGI-UHFFFAOYSA-N
XLogP5.09
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzofuran-2-yl)-2-(2-methylphenyl)ethanol
CID 105078052
1-(7-bromo-1-benzofuran-2-yl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 105115438
1-(7-bromo-1-benzofuran-2-yl)-3-ethylpentan-1-ol
CID 105122499
1-(7-bromo-1-benzofuran-2-yl)-2-(4-chloro-3-fluorophenyl)ethanol
CID 107894433
1-(7-bromo-1-benzofuran-2-yl)-2-(4-bromo-2-chlorophenyl)ethanol
CID 105126626
1-(7-chloro-1-benzofuran-2-yl)-2-(3-methylphenyl)ethanol
CID 114726389
1-(7-bromo-1-benzofuran-2-yl)-2-(2,5-dichlorophenyl)ethanol
CID 105100365
[1-(7-bromo-1-benzofuran-2-yl)-2-(4-methylphenyl)ethyl]hydrazine
CID 105284216
1-(7-bromo-1-benzofuran-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 105083427
1-(7-bromo-1-benzofuran-2-yl)-2-(2-chloro-3-fluorophenyl)ethanol
CID 105124079
1-(7-bromo-1-benzofuran-2-yl)pent-4-yn-1-ol
CID 105098554
1-(7-bromo-1-benzofuran-2-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 105097290

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol?
The IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol (CID 105079611) is 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol.
What is the SMILES notation for 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol?
The canonical SMILES for 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol is Cc1cc(C)cc(CC(O)c2cc3cccc(Br)c3o2)c1.
What is the InChIKey of 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol?
The InChIKey is PAGXSTZUNDDUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-11-6-12(2)8-13(7-11)9-16(20)17-10-14-4-3-5-15(19)18(14)21-17/h3-8,10,16,20H,9H2,1-2H3.
What are the key properties of 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol?
1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol has a molecular weight of 345.24 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzofuran-2-yl)-2-(3,5-dimethylphenyl)ethanol is sourced from PubChem (CID 105079611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).