tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate

C20H23BrO3 — CID 121354476

IUPACtert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
SMILESCc1cc(Br)cc(COc2ccccc2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H23BrO3/c1-14-9-15(11-17(21)10-14)13-23-18-8-6-5-7-16(18)12-19(22)24-20(2,3)4/h5-11H,12-13H2,1-4H3
InChIKeyYKMNXSUODYLTCD-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate

tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate (PubChem CID 121354476) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
PubChem CID121354476
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Nametert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
SMILESCc1cc(Br)cc(COc2ccccc2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H23BrO3/c1-14-9-15(11-17(21)10-14)13-23-18-8-6-5-7-16(18)12-19(22)24-20(2,3)4/h5-11H,12-13H2,1-4H3
InChIKeyYKMNXSUODYLTCD-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 172524390
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
tert-butyl 2-[2-[[7-methyl-5-(phenoxymethyl)-1-benzofuran-2-yl]methoxy]phenyl]acetate;ethane
CID 156725378
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
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2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
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tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate
CID 153188936
1-[2-[(3,5-dibromophenyl)methoxy]-6-hydroxyphenyl]ethanone
CID 155588815
ethyl 2-[2-[(8-bromoquinolin-6-yl)methoxy]phenyl]acetate
CID 139561384
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate (CID 121354476) is tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate is Cc1cc(Br)cc(COc2ccccc2CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate?
The InChIKey is YKMNXSUODYLTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-14-9-15(11-17(21)10-14)13-23-18-8-6-5-7-16(18)12-19(22)24-20(2,3)4/h5-11H,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate?
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate has a molecular weight of 391.31 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 121354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).