methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate

C17H17BrO4 — CID 55400234

IUPACmethyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H17BrO4/c1-20-16-8-5-14(18)10-13(16)11-22-15-6-3-12(4-7-15)9-17(19)21-2/h3-8,10H,9,11H2,1-2H3
InChIKeyDGLRCPVEDKDAFR-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate

methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate (PubChem CID 55400234) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
PubChem CID55400234
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H17BrO4/c1-20-16-8-5-14(18)10-13(16)11-22-15-6-3-12(4-7-15)9-17(19)21-2/h3-8,10H,9,11H2,1-2H3
InChIKeyDGLRCPVEDKDAFR-UHFFFAOYSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
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CID 54971308
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
4-bromo-2-[(3-ethylphenoxy)methyl]-1-methoxybenzene
CID 63457370
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate (CID 55400234) is methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2cc(Br)ccc2OC)cc1.
What is the InChIKey of methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate?
The InChIKey is DGLRCPVEDKDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-20-16-8-5-14(18)10-13(16)11-22-15-6-3-12(4-7-15)9-17(19)21-2/h3-8,10H,9,11H2,1-2H3.
What are the key properties of methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate?
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate has a molecular weight of 365.22 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 55400234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).