4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene

C17H18Br2O2 — CID 115369852

IUPAC4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
SMILESCOCCc1ccc(C(Br)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C17H18Br2O2/c1-20-10-9-12-3-5-13(6-4-12)17(19)15-8-7-14(18)11-16(15)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyNIPBWEGIMLZCMF-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.13
Rot. Bonds6

About 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene

4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene (PubChem CID 115369852) has the molecular formula C17H18Br2O2 and a molecular weight of 414.14 g/mol. Its IUPAC name is 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene.

Molecular Properties

Compound Name4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
PubChem CID115369852
Molecular FormulaC17H18Br2O2
Molecular Weight414.14 g/mol
Exact Mass411.97
IUPAC Name4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
SMILESCOCCc1ccc(C(Br)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C17H18Br2O2/c1-20-10-9-12-3-5-13(6-4-12)17(19)15-8-7-14(18)11-16(15)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyNIPBWEGIMLZCMF-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.13
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

4-bromo-1-[bromo-(4-propan-2-ylphenyl)methyl]-2-methoxybenzene
CID 115369884
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
CID 63429439
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 115369706
1-(4-bromo-2-methoxyphenyl)-2-(4-bromophenyl)ethanol
CID 115370061
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene?
The IUPAC name of 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene (CID 115369852) is 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene.
What is the SMILES notation for 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene?
The canonical SMILES for 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene is COCCc1ccc(C(Br)c2ccc(Br)cc2OC)cc1.
What is the InChIKey of 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene?
The InChIKey is NIPBWEGIMLZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O2/c1-20-10-9-12-3-5-13(6-4-12)17(19)15-8-7-14(18)11-16(15)21-2/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene?
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene has a molecular weight of 414.14 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene is sourced from PubChem (CID 115369852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).