5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran

C17H17BrO — CID 55144438

IUPAC5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)COC3)cc1C
InChIInChI=1S/C17H17BrO/c1-11-3-4-13(7-12(11)2)17(18)14-5-6-15-9-19-10-16(15)8-14/h3-8,17H,9-10H2,1-2H3
InChIKeyOORFISPSLGKUDT-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.82
Rot. Bonds2

About 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran

5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 55144438) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID55144438
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)COC3)cc1C
InChIInChI=1S/C17H17BrO/c1-11-3-4-13(7-12(11)2)17(18)14-5-6-15-9-19-10-16(15)8-14/h3-8,17H,9-10H2,1-2H3
InChIKeyOORFISPSLGKUDT-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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Related Compounds

5-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144437
5-[bromo-(5-bromo-2-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 65311708
5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021319
5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran
CID 63019930
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 55143866
5-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 107991858
(1R)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 82759253
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144632
5,6-dimethyl-1,3-dihydro-2-benzofuran
CID 59964418
1,3-dihydro-2-benzofuran-5-yl-(4-methoxy-3,5-dimethylphenyl)methanamine
CID 83044016
5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 114026295
5-[bromo(1,3-dihydro-2-benzofuran-5-yl)methyl]-1,3-dihydroindol-2-one
CID 63744714

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran (CID 55144438) is 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran is Cc1ccc(C(Br)c2ccc3c(c2)COC3)cc1C.
What is the InChIKey of 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is OORFISPSLGKUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-11-3-4-13(7-12(11)2)17(18)14-5-6-15-9-19-10-16(15)8-14/h3-8,17H,9-10H2,1-2H3.
What are the key properties of 5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo-(3,4-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-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 55144438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).