1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene

C24H32Br2O2 — CID 101223776

IUPAC1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene
SMILESCC(C)CCCC(C)CCOc1cccc(Oc2cc(CBr)ccc2CBr)c1
InChIInChI=1S/C24H32Br2O2/c1-18(2)6-4-7-19(3)12-13-27-22-8-5-9-23(15-22)28-24-14-20(16-25)10-11-21(24)17-26/h5,8-11,14-15,18-19H,4,6-7,12-13,16-17H2,1-3H3
InChIKeyRWUULCLSLNDFLF-UHFFFAOYSA-N
MW512.33 g/mol
LogP8.50
Rot. Bonds12

About 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene

1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene (PubChem CID 101223776) has the molecular formula C24H32Br2O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene
PubChem CID101223776
Molecular FormulaC24H32Br2O2
Molecular Weight512.33 g/mol
Exact Mass510.08
IUPAC Name1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene
SMILESCC(C)CCCC(C)CCOc1cccc(Oc2cc(CBr)ccc2CBr)c1
InChIInChI=1S/C24H32Br2O2/c1-18(2)6-4-7-19(3)12-13-27-22-8-5-9-23(15-22)28-24-14-20(16-25)10-11-21(24)17-26/h5,8-11,14-15,18-19H,4,6-7,12-13,16-17H2,1-3H3
InChIKeyRWUULCLSLNDFLF-UHFFFAOYSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 58.50
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-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
CID 87315909
1,4-bis(bromomethyl)-2-(13-methyloctadecoxy)benzene
CID 175140617
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
1-(3,7-dimethyloctoxy)-3-(1-phenylethenyl)benzene
CID 54179192
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
ethane;1-(3-methylbutoxy)-3-propoxybenzene
CID 170603501
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene (CID 101223776) is 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene is CC(C)CCCC(C)CCOc1cccc(Oc2cc(CBr)ccc2CBr)c1.
What is the InChIKey of 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene?
The InChIKey is RWUULCLSLNDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Br2O2/c1-18(2)6-4-7-19(3)12-13-27-22-8-5-9-23(15-22)28-24-14-20(16-25)10-11-21(24)17-26/h5,8-11,14-15,18-19H,4,6-7,12-13,16-17H2,1-3H3.
What are the key properties of 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene?
1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene has a molecular weight of 512.33 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene is sourced from PubChem (CID 101223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).