5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran

C17H17BrO — CID 104544411

IUPAC5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
SMILESBrC(CCc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C17H17BrO/c18-16(14-4-2-1-3-5-14)8-6-13-7-9-17-15(12-13)10-11-19-17/h1-5,7,9,12,16H,6,8,10-11H2
InChIKeyYACYPYNIKUETEO-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.69
Rot. Bonds4

About 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran

5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran (PubChem CID 104544411) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
PubChem CID104544411
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
SMILESBrC(CCc1ccc2c(c1)CCO2)c1ccccc1
InChIInChI=1S/C17H17BrO/c18-16(14-4-2-1-3-5-14)8-6-13-7-9-17-15(12-13)10-11-19-17/h1-5,7,9,12,16H,6,8,10-11H2
InChIKeyYACYPYNIKUETEO-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.69
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

1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 107975539
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-phenylpropan-1-amine
CID 104545252
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-fluorophenyl)propan-1-amine
CID 65447215
3-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-pyridin-3-ylpropan-1-amine
CID 65445324
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfanyl]phenol
CID 65445169
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65447174
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
5-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentan-1-amine
CID 65300933
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-1-pyridin-3-ylpropan-1-amine
CID 65445510
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 43482553
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3,5-dimethylphenyl)propan-1-ol
CID 65445470
3-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-4-ylpropan-1-ol
CID 65446224

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran (CID 104544411) is 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran is BrC(CCc1ccc2c(c1)CCO2)c1ccccc1.
What is the InChIKey of 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran?
The InChIKey is YACYPYNIKUETEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c18-16(14-4-2-1-3-5-14)8-6-13-7-9-17-15(12-13)10-11-19-17/h1-5,7,9,12,16H,6,8,10-11H2.
What are the key properties of 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran?
5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran has a molecular weight of 317.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).