1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene

C15H13Br2ClO2 — CID 114321028

IUPAC1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(COc2cccc(Cl)c2CBr)c1
InChIInChI=1S/C15H13Br2ClO2/c1-19-11-5-6-13(17)10(7-11)9-20-15-4-2-3-14(18)12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyPBWVOPQIYLGBLN-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.59
Rot. Bonds5

About 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene

1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene (PubChem CID 114321028) has the molecular formula C15H13Br2ClO2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
PubChem CID114321028
Molecular FormulaC15H13Br2ClO2
Molecular Weight420.53 g/mol
Exact Mass417.90
IUPAC Name1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(COc2cccc(Cl)c2CBr)c1
InChIInChI=1S/C15H13Br2ClO2/c1-19-11-5-6-13(17)10(7-11)9-20-15-4-2-3-14(18)12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyPBWVOPQIYLGBLN-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
2-(bromomethyl)-1-chloro-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 114320878
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-chloroaniline
CID 65322559
2-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 63535348
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
1-bromo-2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-4-methoxybenzene
CID 65323171
8-[(2-bromo-5-methoxyphenyl)methoxy]quinoline
CID 25270942

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene (CID 114321028) is 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene is COc1ccc(Br)c(COc2cccc(Cl)c2CBr)c1.
What is the InChIKey of 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene?
The InChIKey is PBWVOPQIYLGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2/c1-19-11-5-6-13(17)10(7-11)9-20-15-4-2-3-14(18)12(15)8-16/h2-7H,8-9H2,1H3.
What are the key properties of 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene?
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene has a molecular weight of 420.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 114321028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).