1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene

C15H13Br2ClO2 — CID 114321006

IUPAC1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
SMILESCOc1ccc(Br)cc1COc1cccc(Cl)c1CBr
InChIInChI=1S/C15H13Br2ClO2/c1-19-14-6-5-11(17)7-10(14)9-20-15-4-2-3-13(18)12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyFBVBSPSMWMORJS-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.59
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene

1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene (PubChem CID 114321006) has the molecular formula C15H13Br2ClO2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
PubChem CID114321006
Molecular FormulaC15H13Br2ClO2
Molecular Weight420.53 g/mol
Exact Mass417.90
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
SMILESCOc1ccc(Br)cc1COc1cccc(Cl)c1CBr
InChIInChI=1S/C15H13Br2ClO2/c1-19-14-6-5-11(17)7-10(14)9-20-15-4-2-3-13(18)12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyFBVBSPSMWMORJS-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'}

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
CID 114321028
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-dichlorobenzene
CID 55222863
4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136
2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
CID 115956804
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3-chloro-2-fluorobenzene
CID 102856373
2-[(5-bromo-2-methoxyphenyl)methoxy]benzaldehyde
CID 60710592

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene (CID 114321006) is 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene is COc1ccc(Br)cc1COc1cccc(Cl)c1CBr.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene?
The InChIKey is FBVBSPSMWMORJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2/c1-19-14-6-5-11(17)7-10(14)9-20-15-4-2-3-13(18)12(15)8-16/h2-7H,8-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene?
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene 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-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene is sourced from PubChem (CID 114321006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).