1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene

C21H24Br4O2 — CID 67068398

IUPAC1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
SMILESCCC(Br)(Br)Oc1ccc(C(C)(C)c2ccc(OC(Br)(Br)CC)cc2)cc1
InChIInChI=1S/C21H24Br4O2/c1-5-20(22,23)26-17-11-7-15(8-12-17)19(3,4)16-9-13-18(14-10-16)27-21(24,25)6-2/h7-14H,5-6H2,1-4H3
InChIKeyVQXDOSMXXYGMAD-UHFFFAOYSA-N
MW628.04 g/mol
LogP8.48
Rot. Bonds8

About 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene

1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene (PubChem CID 67068398) has the molecular formula C21H24Br4O2 and a molecular weight of 628.04 g/mol. Its IUPAC name is 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
PubChem CID67068398
Molecular FormulaC21H24Br4O2
Molecular Weight628.04 g/mol
Exact Mass623.85
IUPAC Name1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
SMILESCCC(Br)(Br)Oc1ccc(C(C)(C)c2ccc(OC(Br)(Br)CC)cc2)cc1
InChIInChI=1S/C21H24Br4O2/c1-5-20(22,23)26-17-11-7-15(8-12-17)19(3,4)16-9-13-18(14-10-16)27-21(24,25)6-2/h7-14H,5-6H2,1-4H3
InChIKeyVQXDOSMXXYGMAD-UHFFFAOYSA-N
XLogP8.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.04
LogP ≤ 58.48
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-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
CID 88909579
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
O-[4-[2-(4-aminooxyphenyl)propan-2-yl]phenyl]hydroxylamine
CID 67933990
1-propylperoxy-4-[2-(4-propylperoxyphenyl)propan-2-yl]benzene
CID 57321811
3-[4-(2-methylbutan-2-yl)phenoxy]pentan-3-ylphosphane
CID 167255011
1-cyclopropyloxy-4-[2-(4-cyclopropyloxyphenyl)propan-2-yl]benzene
CID 175031556
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene (CID 67068398) is 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene is CCC(Br)(Br)Oc1ccc(C(C)(C)c2ccc(OC(Br)(Br)CC)cc2)cc1.
What is the InChIKey of 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene?
The InChIKey is VQXDOSMXXYGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br4O2/c1-5-20(22,23)26-17-11-7-15(8-12-17)19(3,4)16-9-13-18(14-10-16)27-21(24,25)6-2/h7-14H,5-6H2,1-4H3.
What are the key properties of 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene?
1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 628.04 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 67068398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).