4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene

C19H22Br2O2 — CID 139605000

IUPAC4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene
SMILESCC[C@H](C)COc1ccc(Br)cc1Cc1cc(Br)ccc1OC
InChIInChI=1S/C19H22Br2O2/c1-4-13(2)12-23-19-8-6-17(21)11-15(19)9-14-10-16(20)5-7-18(14)22-3/h5-8,10-11,13H,4,9,12H2,1-3H3/t13-/m0/s1
InChIKeyNIFKXUIVOPFGEO-ZDUSSCGKSA-N
MW442.19 g/mol
LogP6.24
Rot. Bonds7

About 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene

4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene (PubChem CID 139605000) has the molecular formula C19H22Br2O2 and a molecular weight of 442.19 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene
PubChem CID139605000
Molecular FormulaC19H22Br2O2
Molecular Weight442.19 g/mol
Exact Mass440.00
IUPAC Name4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene
SMILESCC[C@H](C)COc1ccc(Br)cc1Cc1cc(Br)ccc1OC
InChIInChI=1S/C19H22Br2O2/c1-4-13(2)12-23-19-8-6-17(21)11-15(19)9-14-10-16(20)5-7-18(14)22-3/h5-8,10-11,13H,4,9,12H2,1-3H3/t13-/m0/s1
InChIKeyNIFKXUIVOPFGEO-ZDUSSCGKSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.19
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylbutan-1-amine
CID 54971591
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
2,4-dibromo-1-(2,6-dimethyloctoxy)benzene
CID 139967544
4-(bromomethyl)-1-methoxy-2-(2-methylbutoxy)benzene
CID 62103662
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
2-[5-bromo-2-(2-methylpentoxy)phenyl]ethanamine
CID 62264353
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79483242
4-bromo-2-[(4-butan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 107667675
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene?
The IUPAC name of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene (CID 139605000) is 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene.
What is the SMILES notation for 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene?
The canonical SMILES for 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene is CC[C@H](C)COc1ccc(Br)cc1Cc1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene?
The InChIKey is NIFKXUIVOPFGEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22Br2O2/c1-4-13(2)12-23-19-8-6-17(21)11-15(19)9-14-10-16(20)5-7-18(14)22-3/h5-8,10-11,13H,4,9,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene?
4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene has a molecular weight of 442.19 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-2-methoxyphenyl)methyl]-1-[(2S)-2-methylbutoxy]benzene is sourced from PubChem (CID 139605000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).