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

C14H16BrClO2 — CID 113425259

IUPAC7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC1(C(Br)c2cc(Cl)cc3c2OCC3)CCCO1
InChIInChI=1S/C14H16BrClO2/c1-14(4-2-5-18-14)13(15)11-8-10(16)7-9-3-6-17-12(9)11/h7-8,13H,2-6H2,1H3
InChIKeyUWNWBGNKQRBSEE-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.28
Rot. Bonds2

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

7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 113425259) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID113425259
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCC1(C(Br)c2cc(Cl)cc3c2OCC3)CCCO1
InChIInChI=1S/C14H16BrClO2/c1-14(4-2-5-18-14)13(15)11-8-10(16)7-9-3-6-17-12(9)11/h7-8,13H,2-6H2,1H3
InChIKeyUWNWBGNKQRBSEE-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 104545475
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(1-methylcyclopentyl)methyl]ethanamine
CID 104545625
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)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107178184
7-(1-bromo-2-cyclobutylethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 103166034
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-ethylcyclopentyl)-N-methylmethanamine
CID 104545395
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(5-chlorofuran-2-yl)methanol
CID 106688939

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 113425259) is 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is CC1(C(Br)c2cc(Cl)cc3c2OCC3)CCCO1.
What is the InChIKey of 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is UWNWBGNKQRBSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/c1-14(4-2-5-18-14)13(15)11-8-10(16)7-9-3-6-17-12(9)11/h7-8,13H,2-6H2,1H3.
What are the key properties of 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 331.64 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 113425259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).