2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene

C17H18Br2O — CID 104661680

IUPAC2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C17H18Br2O/c1-4-20-16-8-7-14(10-15(16)18)17(19)13-6-5-11(2)12(3)9-13/h5-10,17H,4H2,1-3H3
InChIKeyJRLUNRJINRBFTE-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.95
Rot. Bonds4

About 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene

2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene (PubChem CID 104661680) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
PubChem CID104661680
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C17H18Br2O/c1-4-20-16-8-7-14(10-15(16)18)17(19)13-6-5-11(2)12(3)9-13/h5-10,17H,4H2,1-3H3
InChIKeyJRLUNRJINRBFTE-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.95
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

2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447968
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661798
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
CID 114753725
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene (CID 104661680) is 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene is CCOc1ccc(C(Br)c2ccc(C)c(C)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene?
The InChIKey is JRLUNRJINRBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-4-20-16-8-7-14(10-15(16)18)17(19)13-6-5-11(2)12(3)9-13/h5-10,17H,4H2,1-3H3.
What are the key properties of 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene?
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene has a molecular weight of 398.14 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 104661680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).