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

C16H13BrCl2O — CID 104543417

IUPAC5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cccc(C(Cl)c2cc(Br)cc3c2OCC3)c1Cl
InChIInChI=1S/C16H13BrCl2O/c1-9-3-2-4-12(14(9)18)15(19)13-8-11(17)7-10-5-6-20-16(10)13/h2-4,7-8,15H,5-6H2,1H3
InChIKeyYHISGZSFKUFNLC-UHFFFAOYSA-N
MW372.09 g/mol
LogP5.67
Rot. Bonds2

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

5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543417) has the molecular formula C16H13BrCl2O and a molecular weight of 372.09 g/mol. Its IUPAC name is 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543417
Molecular FormulaC16H13BrCl2O
Molecular Weight372.09 g/mol
Exact Mass369.95
IUPAC Name5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cccc(C(Cl)c2cc(Br)cc3c2OCC3)c1Cl
InChIInChI=1S/C16H13BrCl2O/c1-9-3-2-4-12(14(9)18)15(19)13-8-11(17)7-10-5-6-20-16(10)13/h2-4,7-8,15H,5-6H2,1H3
InChIKeyYHISGZSFKUFNLC-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
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

5-bromo-7-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543305
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylphenyl)methanol
CID 104542859
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chlorophenyl)-N-methylmethanamine
CID 104541669
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[chloro-(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 107992186
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
5-bromo-7-[bromo-(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 113425206

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543417) is 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cccc(C(Cl)c2cc(Br)cc3c2OCC3)c1Cl.
What is the InChIKey of 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YHISGZSFKUFNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O/c1-9-3-2-4-12(14(9)18)15(19)13-8-11(17)7-10-5-6-20-16(10)13/h2-4,7-8,15H,5-6H2,1H3.
What are the key properties of 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 372.09 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).