[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate

C14H17BrO3 — CID 139788769

IUPAC[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)cc2c(c1C)CC(C)(CBr)O2
InChIInChI=1S/C14H17BrO3/c1-8-5-12-11(6-14(4,7-15)18-12)9(2)13(8)17-10(3)16/h5H,6-7H2,1-4H3
InChIKeyXJKLSLILBHQKRY-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.32
Rot. Bonds2

About [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate

[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate (PubChem CID 139788769) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate
PubChem CID139788769
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate
SMILESCC(=O)Oc1c(C)cc2c(c1C)CC(C)(CBr)O2
InChIInChI=1S/C14H17BrO3/c1-8-5-12-11(6-14(4,7-15)18-12)9(2)13(8)17-10(3)16/h5H,6-7H2,1-4H3
InChIKeyXJKLSLILBHQKRY-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate
CID 19369864
ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate
CID 22918661
[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
CID 158463704
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
CID 23288021
[2-(bromomethyl)-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl] acetate
CID 14856379
4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid
CID 123822677
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[5-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 11726894
[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate
CID 23288027
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate?
The IUPAC name of [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate (CID 139788769) is [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate is CC(=O)Oc1c(C)cc2c(c1C)CC(C)(CBr)O2.
What is the InChIKey of [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate?
The InChIKey is XJKLSLILBHQKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-8-5-12-11(6-14(4,7-15)18-12)9(2)13(8)17-10(3)16/h5H,6-7H2,1-4H3.
What are the key properties of [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate?
[2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate has a molecular weight of 313.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2,4,6-trimethyl-3H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 139788769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).