1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene

C18H18Br4O2 — CID 132518009

IUPAC1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene
SMILESBrC[C@H](OCc1ccc(Br)cc1)[C@H](CBr)OCc1ccc(Br)cc1
InChIInChI=1S/C18H18Br4O2/c19-9-17(23-11-13-1-5-15(21)6-2-13)18(10-20)24-12-14-3-7-16(22)8-4-14/h1-8,17-18H,9-12H2/t17-,18-/m0/s1
InChIKeyVIGYVDBSIFHFOM-ROUUACIJSA-N
MW585.96 g/mol
LogP6.47
Rot. Bonds9

About 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene

1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene (PubChem CID 132518009) has the molecular formula C18H18Br4O2 and a molecular weight of 585.96 g/mol. Its IUPAC name is 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene
PubChem CID132518009
Molecular FormulaC18H18Br4O2
Molecular Weight585.96 g/mol
Exact Mass581.80
IUPAC Name1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene
SMILESBrC[C@H](OCc1ccc(Br)cc1)[C@H](CBr)OCc1ccc(Br)cc1
InChIInChI=1S/C18H18Br4O2/c19-9-17(23-11-13-1-5-15(21)6-2-13)18(10-20)24-12-14-3-7-16(22)8-4-14/h1-8,17-18H,9-12H2/t17-,18-/m0/s1
InChIKeyVIGYVDBSIFHFOM-ROUUACIJSA-N
XLogP6.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 56.47
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

[(2R,3R)-1,4-dibromo-3-phenylmethoxybutan-2-yl]oxymethylbenzene
CID 101207998
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
2-[(4-bromophenyl)methoxy]-3,3-dimethylbutan-1-amine
CID 82828053
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
4-[(4-bromophenyl)methoxy]pentan-1-amine
CID 82831924
methyl (2R)-2-[(4-bromophenyl)methoxy]pentanoate
CID 11381066
1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
(1S,2S)-2-[(4-bromophenyl)methoxy]-1,2-diphenylethanol
CID 15981856
2-[(4-bromophenyl)methoxy]-3-methoxypropanoic acid
CID 103224152
2-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
CID 114774460

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene?
The IUPAC name of 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene (CID 132518009) is 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene is BrC[C@H](OCc1ccc(Br)cc1)[C@H](CBr)OCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene?
The InChIKey is VIGYVDBSIFHFOM-ROUUACIJSA-N. The full InChI is InChI=1S/C18H18Br4O2/c19-9-17(23-11-13-1-5-15(21)6-2-13)18(10-20)24-12-14-3-7-16(22)8-4-14/h1-8,17-18H,9-12H2/t17-,18-/m0/s1.
What are the key properties of 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene?
1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene has a molecular weight of 585.96 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[(2R,3R)-1,4-dibromo-3-[(4-bromophenyl)methoxy]butan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 132518009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).