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

C17H16BrClO — CID 63442471

IUPAC5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)Cc3ccc(Cl)cc3)ccc2O1
InChIInChI=1S/C17H16BrClO/c1-11-8-14-10-13(4-7-17(14)20-11)16(18)9-12-2-5-15(19)6-3-12/h2-7,10-11,16H,8-9H2,1H3
InChIKeyQSAFMYACMBCORF-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.34
Rot. Bonds3

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

5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63442471) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63442471
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)Cc3ccc(Cl)cc3)ccc2O1
InChIInChI=1S/C17H16BrClO/c1-11-8-14-10-13(4-7-17(14)20-11)16(18)9-12-2-5-15(19)6-3-12/h2-7,10-11,16H,8-9H2,1H3
InChIKeyQSAFMYACMBCORF-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.34
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-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 63442471) is 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Br)Cc3ccc(Cl)cc3)ccc2O1.
What is the InChIKey of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is QSAFMYACMBCORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-11-8-14-10-13(4-7-17(14)20-11)16(18)9-12-2-5-15(19)6-3-12/h2-7,10-11,16H,8-9H2,1H3.
What are the key properties of 5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 351.67 g/mol, XLogP of 5.34, 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-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63442471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).