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

C16H16Br2O2 — CID 104661798

IUPAC2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2cccc(OC)c2)cc1Br
InChIInChI=1S/C16H16Br2O2/c1-3-20-15-8-7-12(10-14(15)17)16(18)11-5-4-6-13(9-11)19-2/h4-10,16H,3H2,1-2H3
InChIKeyQJJIPGVNNZCHTM-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.34
Rot. Bonds5

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

2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene (PubChem CID 104661798) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
PubChem CID104661798
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(C(Br)c2cccc(OC)c2)cc1Br
InChIInChI=1S/C16H16Br2O2/c1-3-20-15-8-7-12(10-14(15)17)16(18)11-5-4-6-13(9-11)19-2/h4-10,16H,3H2,1-2H3
InChIKeyQJJIPGVNNZCHTM-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.34
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

1-(3-bromo-4-ethoxyphenyl)-2-(3-methoxyphenyl)ethanol
CID 104661137
1-(3-bromo-4-ethoxyphenyl)-2-(3-methoxyphenyl)ethanamine
CID 104657422
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
1-(3-bromo-4-ethoxyphenyl)-2-(4-methoxyphenyl)ethanol
CID 104661097
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
2-bromo-4-[bromo-(3-chlorophenyl)methyl]-1-(2-methoxyethoxy)benzene
CID 104662297

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene (CID 104661798) is 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene is CCOc1ccc(C(Br)c2cccc(OC)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene?
The InChIKey is QJJIPGVNNZCHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-3-20-15-8-7-12(10-14(15)17)16(18)11-5-4-6-13(9-11)19-2/h4-10,16H,3H2,1-2H3.
What are the key properties of 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene?
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene has a molecular weight of 400.11 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 104661798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).