2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene

C33H50Br2O2 — CID 139649087

IUPAC2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
SMILESCCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2OCCCCBr)c(OCCCCBr)c(C(C)(C)C)c1
InChIInChI=1S/C33H50Br2O2/c1-9-24-19-26(30(36-17-13-11-15-34)28(21-24)32(3,4)5)23-27-20-25(10-2)22-29(33(6,7)8)31(27)37-18-14-12-16-35/h19-22H,9-18,23H2,1-8H3
InChIKeyQEQICQYJAFFIMZ-UHFFFAOYSA-N
MW638.57 g/mol
LogP10.10
Rot. Bonds14

About 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene

2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene (PubChem CID 139649087) has the molecular formula C33H50Br2O2 and a molecular weight of 638.57 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene.

Molecular Properties

Compound Name2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
PubChem CID139649087
Molecular FormulaC33H50Br2O2
Molecular Weight638.57 g/mol
Exact Mass636.22
IUPAC Name2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
SMILESCCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2OCCCCBr)c(OCCCCBr)c(C(C)(C)C)c1
InChIInChI=1S/C33H50Br2O2/c1-9-24-19-26(30(36-17-13-11-15-34)28(21-24)32(3,4)5)23-27-20-25(10-2)22-29(33(6,7)8)31(27)37-18-14-12-16-35/h19-22H,9-18,23H2,1-8H3
InChIKeyQEQICQYJAFFIMZ-UHFFFAOYSA-N
XLogP10.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
CID 18629559
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
CID 20984887
3-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-1-ol
CID 117379902
1-(3-tert-butyl-5-ethyl-2-methoxyphenyl)-2-methylpropan-2-amine
CID 117413884
2-(2-bromo-6-tert-butyl-4-ethylphenoxy)acetonitrile
CID 22688465
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one
CID 57062708
[2-[[2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]-3-tert-butyl-5-ethylphenyl]methyl]-6-tert-butyl-4-ethylphenyl] 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 57156364
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene?
The IUPAC name of 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene (CID 139649087) is 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene.
What is the SMILES notation for 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene?
The canonical SMILES for 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene is CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2OCCCCBr)c(OCCCCBr)c(C(C)(C)C)c1.
What is the InChIKey of 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene?
The InChIKey is QEQICQYJAFFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50Br2O2/c1-9-24-19-26(30(36-17-13-11-15-34)28(21-24)32(3,4)5)23-27-20-25(10-2)22-29(33(6,7)8)31(27)37-18-14-12-16-35/h19-22H,9-18,23H2,1-8H3.
What are the key properties of 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene?
2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene has a molecular weight of 638.57 g/mol, XLogP of 10.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene is sourced from PubChem (CID 139649087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).