1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene

C17H18Br2O2 — CID 105057370

IUPAC1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)Cc2ccc(C)cc2)c(OC)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-11-4-6-12(7-5-11)8-14(18)13-9-17(21-3)15(19)10-16(13)20-2/h4-7,9-10,14H,8H2,1-3H3
InChIKeyIBPUXPMJXNLBMJ-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.45
Rot. Bonds5

About 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene

1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene (PubChem CID 105057370) has the molecular formula C17H18Br2O2 and a molecular weight of 414.14 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene
PubChem CID105057370
Molecular FormulaC17H18Br2O2
Molecular Weight414.14 g/mol
Exact Mass411.97
IUPAC Name1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)Cc2ccc(C)cc2)c(OC)cc1Br
InChIInChI=1S/C17H18Br2O2/c1-11-4-6-12(7-5-11)8-14(18)13-9-17(21-3)15(19)10-16(13)20-2/h4-7,9-10,14H,8H2,1-3H3
InChIKeyIBPUXPMJXNLBMJ-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.45
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

4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
CID 66454195
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 103394564
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
1-[1-chloro-2-(4-methylphenyl)ethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435129
2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
1-bromo-4-(1-bromo-2,2-difluoroethyl)-2,5-dimethoxybenzene
CID 103514676
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene (CID 105057370) is 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene is COc1cc(C(Br)Cc2ccc(C)cc2)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene?
The InChIKey is IBPUXPMJXNLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O2/c1-11-4-6-12(7-5-11)8-14(18)13-9-17(21-3)15(19)10-16(13)20-2/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene?
1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene has a molecular weight of 414.14 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 105057370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).