1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene

C22H37BrO5 — CID 71377683

IUPAC1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(OCCOCCOCCOCCBr)cc1
InChIInChI=1S/C22H37BrO5/c1-2-3-4-5-6-7-13-27-21-8-10-22(11-9-21)28-20-19-26-18-17-25-16-15-24-14-12-23/h8-11H,2-7,12-20H2,1H3
InChIKeyMQKVKZLRBURZNC-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.25
Rot. Bonds20

About 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene

1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene (PubChem CID 71377683) has the molecular formula C22H37BrO5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene.

Molecular Properties

Compound Name1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
PubChem CID71377683
Molecular FormulaC22H37BrO5
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(OCCOCCOCCOCCBr)cc1
InChIInChI=1S/C22H37BrO5/c1-2-3-4-5-6-7-13-27-21-8-10-22(11-9-21)28-20-19-26-18-17-25-16-15-24-14-12-23/h8-11H,2-7,12-20H2,1H3
InChIKeyMQKVKZLRBURZNC-UHFFFAOYSA-N
XLogP5.25
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
4-(2-heptoxyethoxy)aniline
CID 43366149
1,4-dipentoxybenzene
CID 18314717
2-dodecoxyethoxybenzene
CID 67831231
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
4-(2-pentoxyethoxy)aniline
CID 43274923
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene?
The IUPAC name of 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene (CID 71377683) is 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene.
What is the SMILES notation for 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene?
The canonical SMILES for 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene is CCCCCCCCOc1ccc(OCCOCCOCCOCCBr)cc1.
What is the InChIKey of 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene?
The InChIKey is MQKVKZLRBURZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO5/c1-2-3-4-5-6-7-13-27-21-8-10-22(11-9-21)28-20-19-26-18-17-25-16-15-24-14-12-23/h8-11H,2-7,12-20H2,1H3.
What are the key properties of 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene?
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene has a molecular weight of 461.44 g/mol, XLogP of 5.25, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene is sourced from PubChem (CID 71377683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).