3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran

C17H21BrO — CID 65152403

IUPAC3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
SMILESCc1ccc(C)c(CC(Br)c2c(C)oc(C)c2C)c1
InChIInChI=1S/C17H21BrO/c1-10-6-7-11(2)15(8-10)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,16H,9H2,1-5H3
InChIKeyOQNCNCUTVWLUMC-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.50
Rot. Bonds3

About 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran

3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran (PubChem CID 65152403) has the molecular formula C17H21BrO and a molecular weight of 321.26 g/mol. Its IUPAC name is 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
PubChem CID65152403
Molecular FormulaC17H21BrO
Molecular Weight321.26 g/mol
Exact Mass320.08
IUPAC Name3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
SMILESCc1ccc(C)c(CC(Br)c2c(C)oc(C)c2C)c1
InChIInChI=1S/C17H21BrO/c1-10-6-7-11(2)15(8-10)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,16H,9H2,1-5H3
InChIKeyOQNCNCUTVWLUMC-UHFFFAOYSA-N
XLogP5.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.50
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

[2-(2,5-dimethylphenyl)-1-(2,4,5-trimethylfuran-3-yl)ethyl]hydrazine
CID 105287695
3-[1-bromo-2-(2-chlorophenyl)ethyl]-2,4,5-trimethylfuran
CID 65152060
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435333
2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
CID 63439713
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
CID 79206222
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
2-bromo-1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-4-chlorobenzene
CID 107993440
2-(3-bromo-2-methylpentyl)-1,4-dimethylbenzene
CID 63559949
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran (CID 65152403) is 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran is Cc1ccc(C)c(CC(Br)c2c(C)oc(C)c2C)c1.
What is the InChIKey of 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran?
The InChIKey is OQNCNCUTVWLUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO/c1-10-6-7-11(2)15(8-10)9-16(18)17-12(3)13(4)19-14(17)5/h6-8,16H,9H2,1-5H3.
What are the key properties of 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran?
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran has a molecular weight of 321.26 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).