3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran

C16H19BrO — CID 63442086

IUPAC3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran
SMILESCc1cc(C)c(C)c(C(Br)c2ccoc2C)c1C
InChIInChI=1S/C16H19BrO/c1-9-8-10(2)12(4)15(11(9)3)16(17)14-6-7-18-13(14)5/h6-8,16H,1-5H3
InChIKeyWEXFQWBZQKCSPE-UHFFFAOYSA-N
MW307.23 g/mol
LogP5.31
Rot. Bonds2

About 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran

3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran (PubChem CID 63442086) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran
PubChem CID63442086
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran
SMILESCc1cc(C)c(C)c(C(Br)c2ccoc2C)c1C
InChIInChI=1S/C16H19BrO/c1-9-8-10(2)12(4)15(11(9)3)16(17)14-6-7-18-13(14)5/h6-8,16H,1-5H3
InChIKeyWEXFQWBZQKCSPE-UHFFFAOYSA-N
XLogP5.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.23
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran?
The IUPAC name of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran (CID 63442086) is 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran.
What is the SMILES notation for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran?
The canonical SMILES for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran is Cc1cc(C)c(C)c(C(Br)c2ccoc2C)c1C.
What is the InChIKey of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran?
The InChIKey is WEXFQWBZQKCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO/c1-9-8-10(2)12(4)15(11(9)3)16(17)14-6-7-18-13(14)5/h6-8,16H,1-5H3.
What are the key properties of 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran?
3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran has a molecular weight of 307.23 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]-2-methylfuran is sourced from PubChem (CID 63442086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).