tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate

C14H18Br2O3 — CID 141122399

IUPACtert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate
SMILESCOc1c(C)c(Br)c(C(=O)OC(C)(C)C)c(Br)c1C
InChIInChI=1S/C14H18Br2O3/c1-7-10(15)9(13(17)19-14(3,4)5)11(16)8(2)12(7)18-6/h1-6H3
InChIKeyVBIHFFCWVPOEGA-UHFFFAOYSA-N
MW394.10 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate

tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate (PubChem CID 141122399) has the molecular formula C14H18Br2O3 and a molecular weight of 394.10 g/mol. Its IUPAC name is tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate
PubChem CID141122399
Molecular FormulaC14H18Br2O3
Molecular Weight394.10 g/mol
Exact Mass391.96
IUPAC Nametert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate
SMILESCOc1c(C)c(Br)c(C(=O)OC(C)(C)C)c(Br)c1C
InChIInChI=1S/C14H18Br2O3/c1-7-10(15)9(13(17)19-14(3,4)5)11(16)8(2)12(7)18-6/h1-6H3
InChIKeyVBIHFFCWVPOEGA-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-methoxy-3,4,5,6-tetramethylbenzoate
CID 159419892
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
CID 10680818
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate
CID 89421760
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
CID 178140913
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate?
The IUPAC name of tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate (CID 141122399) is tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate.
What is the SMILES notation for tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate?
The canonical SMILES for tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate is COc1c(C)c(Br)c(C(=O)OC(C)(C)C)c(Br)c1C.
What is the InChIKey of tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate?
The InChIKey is VBIHFFCWVPOEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3/c1-7-10(15)9(13(17)19-14(3,4)5)11(16)8(2)12(7)18-6/h1-6H3.
What are the key properties of tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate?
tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate has a molecular weight of 394.10 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate is sourced from PubChem (CID 141122399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).