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

C15H13Br3O2 — CID 105057398

IUPAC1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2ccc(Br)cc2)c(OC)cc1Br
InChIInChI=1S/C15H13Br3O2/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
InChIKeyVYMLBLFAPNVEBA-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.71
Rot. Bonds4

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

1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene (PubChem CID 105057398) has the molecular formula C15H13Br3O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
PubChem CID105057398
Molecular FormulaC15H13Br3O2
Molecular Weight464.98 g/mol
Exact Mass461.85
IUPAC Name1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2ccc(Br)cc2)c(OC)cc1Br
InChIInChI=1S/C15H13Br3O2/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
InChIKeyVYMLBLFAPNVEBA-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.71
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-4-[bromo-(4-methoxyphenyl)methyl]-2,5-dimethoxybenzene
CID 105057422
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
1-bromo-4-[bromo-(3-bromo-4-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992248
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
1-bromo-4-[bromo-(3,5-dichlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057429
1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992249
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
CID 63440645
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-bromo-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene (CID 105057398) is 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene is COc1cc(C(Br)c2ccc(Br)cc2)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene?
The InChIKey is VYMLBLFAPNVEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O2/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-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene?
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene has a molecular weight of 464.98 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 105057398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).