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

C17H18Br2O — CID 83068657

IUPAC5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)c2ccc(C)cc2Br)cc1C
InChIInChI=1S/C17H18Br2O/c1-10-5-6-14(15(18)7-10)16(19)13-8-11(2)17(20-4)12(3)9-13/h5-9,16H,1-4H3
InChIKeyQFESSKXMPRVKKO-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.87
Rot. Bonds3

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

5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 83068657) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID83068657
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)c2ccc(C)cc2Br)cc1C
InChIInChI=1S/C17H18Br2O/c1-10-5-6-14(15(18)7-10)16(19)13-8-11(2)17(20-4)12(3)9-13/h5-9,16H,1-4H3
InChIKeyQFESSKXMPRVKKO-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.87
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-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438910
5-[bromo-(2,4-dichlorophenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068733
1-(2-bromo-5-methylphenyl)-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83043843
3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methylfuran
CID 83068075
2-bromo-1-[bromo-(3-bromo-4-methylphenyl)methyl]-4-methoxybenzene
CID 81476572
(2-bromo-4-chlorophenyl)-(4-methoxy-3,5-dimethylphenyl)methanamine
CID 107987604
2-bromo-5-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]furan
CID 83068143
[(2-bromo-4-methylphenyl)-(2-methoxy-3,4-dimethylphenyl)methyl]hydrazine
CID 103436225
5-[bromo-(2,4-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107958952
5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83047614
1-bromo-3-[bromo-(2-chloro-4-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 106862986
(4-methoxy-3,5-dimethylphenyl)-(4-methylphenyl)methanamine
CID 83056835

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene (CID 83068657) is 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(Br)c2ccc(C)cc2Br)cc1C.
What is the InChIKey of 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is QFESSKXMPRVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-10-5-6-14(15(18)7-10)16(19)13-8-11(2)17(20-4)12(3)9-13/h5-9,16H,1-4H3.
What are the key properties of 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 398.14 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83068657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).