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

C16H14BrClO2 — CID 104543301

IUPAC5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1ccccc1C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H14BrClO2/c1-19-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-20-16(10)13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyPSMSNBRVBNFLLO-UHFFFAOYSA-N
MW353.64 g/mol
LogP4.72
Rot. Bonds3

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

5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543301) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543301
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1ccccc1C(Cl)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H14BrClO2/c1-19-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-20-16(10)13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyPSMSNBRVBNFLLO-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 54.72
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-chloro-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543711
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-bromo-7-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543305
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-ethoxyphenyl)methanol
CID 104542962
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylphenyl)methanol
CID 104542859
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylsulfanylphenyl)methanol
CID 104542861
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
5-bromo-7-[chloro-(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 107992186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543301) is 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is COc1ccccc1C(Cl)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is PSMSNBRVBNFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-19-14-5-3-2-4-12(14)15(18)13-9-11(17)8-10-6-7-20-16(10)13/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 353.64 g/mol, XLogP of 4.72, 3 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-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).