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

C15H13Br2ClO2 — CID 63536729

IUPAC1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene
SMILESCOc1ccc(Cl)cc1COc1c(Br)cccc1CBr
InChIInChI=1S/C15H13Br2ClO2/c1-19-14-6-5-12(18)7-11(14)9-20-15-10(8-16)3-2-4-13(15)17/h2-7H,8-9H2,1H3
InChIKeyFCNXQCUMCGDTEK-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.59
Rot. Bonds5

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

1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene (PubChem CID 63536729) has the molecular formula C15H13Br2ClO2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene
PubChem CID63536729
Molecular FormulaC15H13Br2ClO2
Molecular Weight420.53 g/mol
Exact Mass417.90
IUPAC Name1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene
SMILESCOc1ccc(Cl)cc1COc1c(Br)cccc1CBr
InChIInChI=1S/C15H13Br2ClO2/c1-19-14-6-5-12(18)7-11(14)9-20-15-10(8-16)3-2-4-13(15)17/h2-7H,8-9H2,1H3
InChIKeyFCNXQCUMCGDTEK-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

2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
CID 115956804
[3-chloro-2-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]methanamine
CID 115951928
1-bromo-5-(bromomethyl)-2-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 103047056
4-chloro-2-[(3-chlorophenoxy)methyl]-1-methoxybenzene
CID 64764179
1-(bromomethyl)-5-chloro-2-[(3-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 102856415
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-4-chloro-1-methoxybenzene
CID 107691893
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
1-bromo-3-(bromomethyl)-2-[(4-chloro-3-fluorophenyl)methoxy]benzene
CID 107882612
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
[3,5-dichloro-2-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]methanol
CID 43646746
2-[(5-bromo-2-methylphenoxy)methyl]-4-chloro-1-methoxybenzene
CID 107284239
1-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]-3-(bromomethyl)benzene
CID 63535034

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene?
The IUPAC name of 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene (CID 63536729) is 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene?
The canonical SMILES for 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene is COc1ccc(Cl)cc1COc1c(Br)cccc1CBr.
What is the InChIKey of 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene?
The InChIKey is FCNXQCUMCGDTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2/c1-19-14-6-5-12(18)7-11(14)9-20-15-10(8-16)3-2-4-13(15)17/h2-7H,8-9H2,1H3.
What are the key properties of 1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene?
1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene 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-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene is sourced from PubChem (CID 63536729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).