1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene

C16H14Br4O — CID 114375192

IUPAC1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Br)c1cc(Br)ccc1Br
InChIInChI=1S/C16H14Br4O/c1-8-6-13(19)9(2)14(16(8)21-3)15(20)11-7-10(17)4-5-12(11)18/h4-7,15H,1-3H3
InChIKeyXBMNKPMIOBHNQG-UHFFFAOYSA-N
MW541.90 g/mol
LogP7.08
Rot. Bonds3

About 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene

1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene (PubChem CID 114375192) has the molecular formula C16H14Br4O and a molecular weight of 541.90 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
PubChem CID114375192
Molecular FormulaC16H14Br4O
Molecular Weight541.90 g/mol
Exact Mass537.78
IUPAC Name1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Br)c1cc(Br)ccc1Br
InChIInChI=1S/C16H14Br4O/c1-8-6-13(19)9(2)14(16(8)21-3)15(20)11-7-10(17)4-5-12(11)18/h4-7,15H,1-3H3
InChIKeyXBMNKPMIOBHNQG-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The IUPAC name of 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene (CID 114375192) is 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene is COc1c(C)cc(Br)c(C)c1C(Br)c1cc(Br)ccc1Br.
What is the InChIKey of 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
The InChIKey is XBMNKPMIOBHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br4O/c1-8-6-13(19)9(2)14(16(8)21-3)15(20)11-7-10(17)4-5-12(11)18/h4-7,15H,1-3H3.
What are the key properties of 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene?
1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene has a molecular weight of 541.90 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene is sourced from PubChem (CID 114375192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).