1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene

C15H13Br3O — CID 113460992

IUPAC1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene
SMILESCOc1ccc(Br)cc1C(Br)c1cc(C)cc(Br)c1
InChIInChI=1S/C15H13Br3O/c1-9-5-10(7-12(17)6-9)15(18)13-8-11(16)3-4-14(13)19-2/h3-8,15H,1-2H3
InChIKeyXUHLJECXQKUNIU-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.01
Rot. Bonds3

About 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene

1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene (PubChem CID 113460992) has the molecular formula C15H13Br3O and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene
PubChem CID113460992
Molecular FormulaC15H13Br3O
Molecular Weight448.98 g/mol
Exact Mass445.85
IUPAC Name1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene
SMILESCOc1ccc(Br)cc1C(Br)c1cc(C)cc(Br)c1
InChIInChI=1S/C15H13Br3O/c1-9-5-10(7-12(17)6-9)15(18)13-8-11(16)3-4-14(13)19-2/h3-8,15H,1-2H3
InChIKeyXUHLJECXQKUNIU-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylbenzene
CID 113460980
2-bromo-4-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 107964586
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1,4-dibromo-2-[bromo-(3,5-dimethylphenyl)methyl]benzene
CID 63437775
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
CID 50999142
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
CID 107980871
1-[(5-bromo-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperazine
CID 3809899
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene?
The IUPAC name of 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene (CID 113460992) is 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene is COc1ccc(Br)cc1C(Br)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene?
The InChIKey is XUHLJECXQKUNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O/c1-9-5-10(7-12(17)6-9)15(18)13-8-11(16)3-4-14(13)19-2/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene?
1-bromo-3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene has a molecular weight of 448.98 g/mol, XLogP of 6.01, 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-(5-bromo-2-methoxyphenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 113460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).