5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran

C17H17BrO — CID 63021319

IUPAC5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1cccc(C(Br)c2ccc3c(c2)COC3)c1C
InChIInChI=1S/C17H17BrO/c1-11-4-3-5-16(12(11)2)17(18)13-6-7-14-9-19-10-15(14)8-13/h3-8,17H,9-10H2,1-2H3
InChIKeyOPAAZYPUVQASNA-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.82
Rot. Bonds2

About 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran

5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 63021319) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID63021319
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1cccc(C(Br)c2ccc3c(c2)COC3)c1C
InChIInChI=1S/C17H17BrO/c1-11-4-3-5-16(12(11)2)17(18)13-6-7-14-9-19-10-15(14)8-13/h3-8,17H,9-10H2,1-2H3
InChIKeyOPAAZYPUVQASNA-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran (CID 63021319) is 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran is Cc1cccc(C(Br)c2ccc3c(c2)COC3)c1C.
What is the InChIKey of 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is OPAAZYPUVQASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-11-4-3-5-16(12(11)2)17(18)13-6-7-14-9-19-10-15(14)8-13/h3-8,17H,9-10H2,1-2H3.
What are the key properties of 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 317.23 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 63021319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).