5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran

C17H17BrO — CID 55143866

IUPAC5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)cc1
InChIInChI=1S/C17H17BrO/c1-12-2-4-13(5-3-12)8-17(18)14-6-7-15-10-19-11-16(15)9-14/h2-7,9,17H,8,10-11H2,1H3
InChIKeyAYGGVAKMHZFXQU-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.70
Rot. Bonds3

About 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran

5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran (PubChem CID 55143866) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
PubChem CID55143866
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)cc1
InChIInChI=1S/C17H17BrO/c1-12-2-4-13(5-3-12)8-17(18)14-6-7-15-10-19-11-16(15)9-14/h2-7,9,17H,8,10-11H2,1H3
InChIKeyAYGGVAKMHZFXQU-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.70
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

2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
CID 66455523
5-[bromo-(3,4-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144438
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
CID 61097737
5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran
CID 63742340
5-[bromo-(2,5-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144437
2-(4-chlorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
CID 63019172
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(3-methylphenyl)ethanol
CID 63021652
5-(1-bromo-2,2-dimethylpropyl)-1,3-dihydro-2-benzofuran
CID 63019930
5-(1-bromo-2-phenylethyl)-2,3-dihydro-1H-indene
CID 63440354
5-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 63021484
2-(4-chlorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 63021612

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran (CID 55143866) is 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran is Cc1ccc(CC(Br)c2ccc3c(c2)COC3)cc1.
What is the InChIKey of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran?
The InChIKey is AYGGVAKMHZFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-12-2-4-13(5-3-12)8-17(18)14-6-7-15-10-19-11-16(15)9-14/h2-7,9,17H,8,10-11H2,1H3.
What are the key properties of 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran?
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran has a molecular weight of 317.23 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 55143866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).