5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran

C17H16BrClO — CID 104543474

IUPAC5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)cc1
InChIInChI=1S/C17H16BrClO/c1-11-2-4-12(5-3-11)8-16(19)15-10-14(18)9-13-6-7-20-17(13)15/h2-5,9-10,16H,6-8H2,1H3
InChIKeyOZDULNLAIHQACC-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.22
Rot. Bonds3

About 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543474) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
PubChem CID104543474
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)cc1
InChIInChI=1S/C17H16BrClO/c1-11-2-4-12(5-3-11)8-16(19)15-10-14(18)9-13-6-7-20-17(13)15/h2-5,9-10,16H,6-8H2,1H3
InChIKeyOZDULNLAIHQACC-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543299
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-(1-chloro-2-cyclopentylethyl)-2,3-dihydro-1-benzofuran
CID 104543397
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544050
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-methylphenyl)ethyl]hydrazine
CID 105194509
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-5-methylphenyl)-N-methylmethanamine
CID 104541780
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran (CID 104543474) is 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran is Cc1ccc(CC(Cl)c2cc(Br)cc3c2OCC3)cc1.
What is the InChIKey of 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is OZDULNLAIHQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-11-2-4-12(5-3-11)8-16(19)15-10-14(18)9-13-6-7-20-17(13)15/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 351.67 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).