7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

C16H20BrClO2 — CID 104543957

IUPAC7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC1OC(C)C(C(Br)c2cc(Cl)cc3c2OCC3)C1C
InChIInChI=1S/C16H20BrClO2/c1-8-9(2)20-10(3)14(8)15(17)13-7-12(18)6-11-4-5-19-16(11)13/h6-10,14-15H,4-5H2,1-3H3
InChIKeyMMJXLMOQRHTFKW-UHFFFAOYSA-N
MW359.69 g/mol
LogP4.77
Rot. Bonds2

About 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543957) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543957
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC1OC(C)C(C(Br)c2cc(Cl)cc3c2OCC3)C1C
InChIInChI=1S/C16H20BrClO2/c1-8-9(2)20-10(3)14(8)15(17)13-7-12(18)6-11-4-5-19-16(11)13/h6-10,14-15H,4-5H2,1-3H3
InChIKeyMMJXLMOQRHTFKW-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
7-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425278
7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543959
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2,4,5-trimethyloxolane
CID 104546511
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
7-(1-bromo-2-cyclobutylethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 103166034
7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425259
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104543957) is 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is CC1OC(C)C(C(Br)c2cc(Cl)cc3c2OCC3)C1C.
What is the InChIKey of 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is MMJXLMOQRHTFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c1-8-9(2)20-10(3)14(8)15(17)13-7-12(18)6-11-4-5-19-16(11)13/h6-10,14-15H,4-5H2,1-3H3.
What are the key properties of 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 359.69 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).