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

C14H16BrClO2 — CID 104543388

IUPAC5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1OCCC1C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H16BrClO2/c1-8-11(3-5-17-8)13(16)12-7-10(15)6-9-2-4-18-14(9)12/h6-8,11,13H,2-5H2,1H3
InChIKeyUZDPQJCNQHYPSU-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.09
Rot. Bonds2

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

5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543388) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543388
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC1OCCC1C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H16BrClO2/c1-8-11(3-5-17-8)13(16)12-7-10(15)6-9-2-4-18-14(9)12/h6-8,11,13H,2-5H2,1H3
InChIKeyUZDPQJCNQHYPSU-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.09
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

5-bromo-7-[chloro(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543463
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
5-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79763070
5-bromo-7-(1-chloro-2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 104543460
5-bromo-7-[bromo(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543668
5-bromo-7-(1-bromo-2-cyclobutylethyl)-2,3-dihydro-1-benzofuran
CID 103166030
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxan-4-yl)methanol
CID 113425147
5-bromo-7-(1-bromo-2-cyclopropylethyl)-2,3-dihydro-1-benzofuran
CID 104543568
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-cyclobutylethanol
CID 103165529

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran (CID 104543388) is 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran is CC1OCCC1C(Cl)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is UZDPQJCNQHYPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/c1-8-11(3-5-17-8)13(16)12-7-10(15)6-9-2-4-18-14(9)12/h6-8,11,13H,2-5H2,1H3.
What are the key properties of 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 331.64 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[chloro-(2-methyloxolan-3-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).