1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene

C15H13Br2ClO2 — CID 105057222

IUPAC1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Cl)c2ccc(Br)cc2)c(OC)cc1Br
InChIInChI=1S/C15H13Br2ClO2/c1-19-13-8-12(17)14(20-2)7-11(13)15(18)9-3-5-10(16)6-4-9/h3-8,15H,1-2H3
InChIKeyMJAHWNCAHYTUNO-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.56
Rot. Bonds4

About 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene

1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene (PubChem CID 105057222) has the molecular formula C15H13Br2ClO2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
PubChem CID105057222
Molecular FormulaC15H13Br2ClO2
Molecular Weight420.53 g/mol
Exact Mass417.90
IUPAC Name1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Cl)c2ccc(Br)cc2)c(OC)cc1Br
InChIInChI=1S/C15H13Br2ClO2/c1-19-13-8-12(17)14(20-2)7-11(13)15(18)9-3-5-10(16)6-4-9/h3-8,15H,1-2H3
InChIKeyMJAHWNCAHYTUNO-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.56
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-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
2-[(4-bromophenyl)-chloromethyl]-4-chloro-1-methoxybenzene
CID 63428998
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene (CID 105057222) is 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene is COc1cc(C(Cl)c2ccc(Br)cc2)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene?
The InChIKey is MJAHWNCAHYTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClO2/c1-19-13-8-12(17)14(20-2)7-11(13)15(18)9-3-5-10(16)6-4-9/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene?
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene has a molecular weight of 420.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 105057222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).