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

C16H16Br2O3 — CID 63535512

IUPAC4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
SMILESCOc1cc(CBr)ccc1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16Br2O3/c1-19-16-9-12(11-17)5-6-15(16)21-8-7-20-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8,11H2,1H3
InChIKeyIEVHJAZFCCQBNO-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.81
Rot. Bonds7

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

4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene (PubChem CID 63535512) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
PubChem CID63535512
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
SMILESCOc1cc(CBr)ccc1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16Br2O3/c1-19-16-9-12(11-17)5-6-15(16)21-8-7-20-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8,11H2,1H3
InChIKeyIEVHJAZFCCQBNO-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

4-(bromomethyl)-1-[(3-bromophenyl)methoxy]-2-methoxybenzene
CID 43324722
methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
CID 7694604
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
4-(bromomethyl)-2-methoxy-1-(3-methoxy-3-methylbutoxy)benzene
CID 103034286
5-(bromomethyl)-2-[2-(3-bromophenoxy)ethoxy]-1,3-difluorobenzene
CID 79881360
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224
2-(3-bromophenoxy)ethyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 55326832

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene?
The IUPAC name of 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene (CID 63535512) is 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene?
The canonical SMILES for 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene is COc1cc(CBr)ccc1OCCOc1cccc(Br)c1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene?
The InChIKey is IEVHJAZFCCQBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-19-16-9-12(11-17)5-6-15(16)21-8-7-20-14-4-2-3-13(18)10-14/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene?
4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-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 4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene is sourced from PubChem (CID 63535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).