5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran

C17H15BrO — CID 66396358

IUPAC5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran
SMILESBrC(c1ccc2c(c1)CCO2)C1Cc2ccccc21
InChIInChI=1S/C17H15BrO/c18-17(15-10-11-3-1-2-4-14(11)15)13-5-6-16-12(9-13)7-8-19-16/h1-6,9,15,17H,7-8,10H2
InChIKeyFMSGAAAFJLSUMJ-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.40
Rot. Bonds2

About 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran

5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 66396358) has the molecular formula C17H15BrO and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran
PubChem CID66396358
Molecular FormulaC17H15BrO
Molecular Weight315.21 g/mol
Exact Mass314.03
IUPAC Name5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran
SMILESBrC(c1ccc2c(c1)CCO2)C1Cc2ccccc21
InChIInChI=1S/C17H15BrO/c18-17(15-10-11-3-1-2-4-14(11)15)13-5-6-16-12(9-13)7-8-19-16/h1-6,9,15,17H,7-8,10H2
InChIKeyFMSGAAAFJLSUMJ-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran with MolForge

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 66394364
[7-bicyclo[4.2.0]octa-1,3,5-trienyl(2,3-dihydro-1-benzofuran-5-yl)methyl]hydrazine
CID 105224868
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 105003509
2-[chloro(2,3-dihydro-1-benzofuran-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 61086355
5-[chloro(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 107127425
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
5-[bromo-(4-tert-butylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 63438093
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
2,3-dihydro-1-benzofuran-5-yl(2,3-dihydro-1-benzofuran-7-yl)methanamine
CID 105053322
(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 107981824
5-(1-bromo-2-cycloheptylethyl)-2,3-dihydro-1-benzofuran
CID 114458706
5-[chloro(naphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430345

Frequently Asked Questions

What is the IUPAC name of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran (CID 66396358) is 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran is BrC(c1ccc2c(c1)CCO2)C1Cc2ccccc21.
What is the InChIKey of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is FMSGAAAFJLSUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO/c18-17(15-10-11-3-1-2-4-14(11)15)13-5-6-16-12(9-13)7-8-19-16/h1-6,9,15,17H,7-8,10H2.
What are the key properties of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran?
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 315.21 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(bromo)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66396358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).