tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate

C16H23BrO3 — CID 138756988

IUPACtert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCC(C)(C)OCc1cc(C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H23BrO3/c1-15(2,3)19-10-12-9-11(7-8-13(12)17)14(18)20-16(4,5)6/h7-9H,10H2,1-6H3
InChIKeyHDJWIDVUTKQNKQ-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate

tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate (PubChem CID 138756988) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
PubChem CID138756988
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Nametert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCC(C)(C)OCc1cc(C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H23BrO3/c1-15(2,3)19-10-12-9-11(7-8-13(12)17)14(18)20-16(4,5)6/h7-9H,10H2,1-6H3
InChIKeyHDJWIDVUTKQNKQ-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
CID 163292058
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate (CID 138756988) is tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate is CC(C)(C)OCc1cc(C(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The InChIKey is HDJWIDVUTKQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-15(2,3)19-10-12-9-11(7-8-13(12)17)14(18)20-16(4,5)6/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate has a molecular weight of 343.26 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 138756988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).