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

C16H13BrCl2O — CID 104544026

IUPAC7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCc1cc(Cl)cc(C(Br)c2cc(Cl)cc3c2OCC3)c1
InChIInChI=1S/C16H13BrCl2O/c1-9-4-11(7-12(18)5-9)15(17)14-8-13(19)6-10-2-3-20-16(10)14/h4-8,15H,2-3H2,1H3
InChIKeyFWLTYQUEQXSKIQ-UHFFFAOYSA-N
MW372.09 g/mol
LogP5.72
Rot. Bonds2

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

7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104544026) has the molecular formula C16H13BrCl2O and a molecular weight of 372.09 g/mol. Its IUPAC name is 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104544026
Molecular FormulaC16H13BrCl2O
Molecular Weight372.09 g/mol
Exact Mass369.95
IUPAC Name7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESCc1cc(Cl)cc(C(Br)c2cc(Cl)cc3c2OCC3)c1
InChIInChI=1S/C16H13BrCl2O/c1-9-4-11(7-12(18)5-9)15(17)14-8-13(19)6-10-2-3-20-16(10)14/h4-8,15H,2-3H2,1H3
InChIKeyFWLTYQUEQXSKIQ-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.09
LogP ≤ 55.72
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

7-[bromo(thiophen-3-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544018
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958
5-chloro-7-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543754
(3-chloro-5-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanol
CID 115838948
7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544052
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
1-(3-bromo-5-chlorophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 107950904
5-bromo-7-[bromo-(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 113425206
7-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543989
7-[bromo-(2-methyloxolan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113425259

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104544026) is 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is Cc1cc(Cl)cc(C(Br)c2cc(Cl)cc3c2OCC3)c1.
What is the InChIKey of 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is FWLTYQUEQXSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O/c1-9-4-11(7-12(18)5-9)15(17)14-8-13(19)6-10-2-3-20-16(10)14/h4-8,15H,2-3H2,1H3.
What are the key properties of 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 372.09 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104544026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).