benzyl 3-(4-bromo-3-methylphenoxy)benzoate

C21H17BrO3 — CID 58853613

IUPACbenzyl 3-(4-bromo-3-methylphenoxy)benzoate
SMILESCc1cc(Oc2cccc(C(=O)OCc3ccccc3)c2)ccc1Br
InChIInChI=1S/C21H17BrO3/c1-15-12-19(10-11-20(15)22)25-18-9-5-8-17(13-18)21(23)24-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyMZVGVTOATRTNCQ-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.91
Rot. Bonds5

About benzyl 3-(4-bromo-3-methylphenoxy)benzoate

benzyl 3-(4-bromo-3-methylphenoxy)benzoate (PubChem CID 58853613) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is benzyl 3-(4-bromo-3-methylphenoxy)benzoate.

Molecular Properties

Compound Namebenzyl 3-(4-bromo-3-methylphenoxy)benzoate
PubChem CID58853613
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Namebenzyl 3-(4-bromo-3-methylphenoxy)benzoate
SMILESCc1cc(Oc2cccc(C(=O)OCc3ccccc3)c2)ccc1Br
InChIInChI=1S/C21H17BrO3/c1-15-12-19(10-11-20(15)22)25-18-9-5-8-17(13-18)21(23)24-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyMZVGVTOATRTNCQ-UHFFFAOYSA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-acetyloxybenzoate
CID 11334719
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
benzyl 3-hydroxybenzoate
CID 11736317
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-bromo-3-methylphenoxy)benzoate?
The IUPAC name of benzyl 3-(4-bromo-3-methylphenoxy)benzoate (CID 58853613) is benzyl 3-(4-bromo-3-methylphenoxy)benzoate.
What is the SMILES notation for benzyl 3-(4-bromo-3-methylphenoxy)benzoate?
The canonical SMILES for benzyl 3-(4-bromo-3-methylphenoxy)benzoate is Cc1cc(Oc2cccc(C(=O)OCc3ccccc3)c2)ccc1Br.
What is the InChIKey of benzyl 3-(4-bromo-3-methylphenoxy)benzoate?
The InChIKey is MZVGVTOATRTNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-15-12-19(10-11-20(15)22)25-18-9-5-8-17(13-18)21(23)24-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3.
What are the key properties of benzyl 3-(4-bromo-3-methylphenoxy)benzoate?
benzyl 3-(4-bromo-3-methylphenoxy)benzoate has a molecular weight of 397.27 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-bromo-3-methylphenoxy)benzoate is sourced from PubChem (CID 58853613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).