methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate

C17H17BrO3 — CID 115460643

IUPACmethyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1COc1ccc(C)cc1Br
InChIInChI=1S/C17H17BrO3/c1-12-7-8-16(15(18)9-12)21-11-14-6-4-3-5-13(14)10-17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyPXCHOJFINQDRSR-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate

methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate (PubChem CID 115460643) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
PubChem CID115460643
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Namemethyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1COc1ccc(C)cc1Br
InChIInChI=1S/C17H17BrO3/c1-12-7-8-16(15(18)9-12)21-11-14-6-4-3-5-13(14)10-17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyPXCHOJFINQDRSR-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]acetate
CID 129039037
N-[[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63498771
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-bromo-4-[(2-bromo-4-methylphenoxy)methyl]benzohydrazide
CID 102774379
2-[(2-bromo-4-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 43200113
2-[2-[(2-chloro-4-methylphenoxy)methyl]phenyl]acetohydrazide
CID 115465245
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
(2R)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-methoxy-2-phenylacetohydrazide
CID 40572245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate (CID 115460643) is methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate is COC(=O)Cc1ccccc1COc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate?
The InChIKey is PXCHOJFINQDRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-12-7-8-16(15(18)9-12)21-11-14-6-4-3-5-13(14)10-17(19)20-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate?
methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate has a molecular weight of 349.22 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate is sourced from PubChem (CID 115460643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).