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

C16H16Br2O2 — CID 82831276

IUPAC1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1ccc(C(CBr)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16Br2O2/c1-19-15-7-5-13(6-8-15)16(10-17)20-11-12-3-2-4-14(18)9-12/h2-9,16H,10-11H2,1H3
InChIKeyIGTHQBNBFIDKIE-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.11
Rot. Bonds6

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

1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene (PubChem CID 82831276) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
PubChem CID82831276
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1ccc(C(CBr)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16Br2O2/c1-19-15-7-5-13(6-8-15)16(10-17)20-11-12-3-2-4-14(18)9-12/h2-9,16H,10-11H2,1H3
InChIKeyIGTHQBNBFIDKIE-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.11
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-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]-3-methoxybenzene
CID 62112704
2-(3-bromophenyl)-1-(4-methoxyphenyl)ethanamine
CID 60798720
2-(3-bromophenyl)-2-[(3-methoxyphenyl)methoxy]-N-methylethanamine
CID 62106102
1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
CID 62112200
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
(1S)-1-[4-[(3-bromophenyl)methoxy]phenyl]ethanamine
CID 55190790
1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
1-(4-bromophenyl)-1-[(3-bromophenyl)methoxy]propan-2-amine
CID 82828472
(S)-(3-bromophenyl)-(4-methoxyphenyl)methanol
CID 93325981
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
2-(4-fluorophenyl)-2-[(3-methoxyphenyl)methoxy]-N-methylethanamine
CID 62106822
1-(3-bromophenyl)-N-ethyl-3-(4-methoxyphenyl)propan-2-amine
CID 61372893

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The IUPAC name of 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene (CID 82831276) is 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene.
What is the SMILES notation for 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The canonical SMILES for 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene is COc1ccc(C(CBr)OCc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The InChIKey is IGTHQBNBFIDKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-19-15-7-5-13(6-8-15)16(10-17)20-11-12-3-2-4-14(18)9-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene has a molecular weight of 400.11 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene is sourced from PubChem (CID 82831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).