1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene

C16H16Br2O3 — CID 63534182

IUPAC1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
SMILESCOc1cccc(CBr)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H16Br2O3/c1-19-15-4-2-3-12(11-17)16(15)21-10-9-20-14-7-5-13(18)6-8-14/h2-8H,9-11H2,1H3
InChIKeyVKUQEMPBGNMDQJ-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.81
Rot. Bonds7

About 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene

1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene (PubChem CID 63534182) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
PubChem CID63534182
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
SMILESCOc1cccc(CBr)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C16H16Br2O3/c1-19-15-4-2-3-12(11-17)16(15)21-10-9-20-14-7-5-13(18)6-8-14/h2-8H,9-11H2,1H3
InChIKeyVKUQEMPBGNMDQJ-UHFFFAOYSA-N
XLogP4.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957915
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
5-bromo-2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 113454492
1-bromo-4-[(2-methoxyphenyl)methoxy]benzene
CID 54940328
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
2-(4-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60690018
2-[3-methoxy-2-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22680824
1-(bromomethyl)-2-[(2-fluoro-4-methoxyphenyl)methoxy]-3-methoxybenzene
CID 102877184
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene?
The IUPAC name of 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene (CID 63534182) is 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene?
The canonical SMILES for 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene is COc1cccc(CBr)c1OCCOc1ccc(Br)cc1.
What is the InChIKey of 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene?
The InChIKey is VKUQEMPBGNMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-19-15-4-2-3-12(11-17)16(15)21-10-9-20-14-7-5-13(18)6-8-14/h2-8H,9-11H2,1H3.
What are the key properties of 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene?
1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene has a molecular weight of 416.11 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene is sourced from PubChem (CID 63534182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).