1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene

C24H32BrFO2 — CID 170777728

IUPAC1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene
SMILESCCCCOc1cc(F)c(-c2cc(CC)c(OCCCC)cc2Br)cc1CC
InChIInChI=1S/C24H32BrFO2/c1-5-9-11-27-23-15-21(25)19(13-17(23)7-3)20-14-18(8-4)24(16-22(20)26)28-12-10-6-2/h13-16H,5-12H2,1-4H3
InChIKeyGJEFXTCVOQURRX-UHFFFAOYSA-N
MW451.42 g/mol
LogP7.74
Rot. Bonds11

About 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene

1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene (PubChem CID 170777728) has the molecular formula C24H32BrFO2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene
PubChem CID170777728
Molecular FormulaC24H32BrFO2
Molecular Weight451.42 g/mol
Exact Mass450.16
IUPAC Name1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene
SMILESCCCCOc1cc(F)c(-c2cc(CC)c(OCCCC)cc2Br)cc1CC
InChIInChI=1S/C24H32BrFO2/c1-5-9-11-27-23-15-21(25)19(13-17(23)7-3)20-14-18(8-4)24(16-22(20)26)28-12-10-6-2/h13-16H,5-12H2,1-4H3
InChIKeyGJEFXTCVOQURRX-UHFFFAOYSA-N
XLogP7.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene?
The IUPAC name of 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene (CID 170777728) is 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene.
What is the SMILES notation for 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene?
The canonical SMILES for 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene is CCCCOc1cc(F)c(-c2cc(CC)c(OCCCC)cc2Br)cc1CC.
What is the InChIKey of 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene?
The InChIKey is GJEFXTCVOQURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrFO2/c1-5-9-11-27-23-15-21(25)19(13-17(23)7-3)20-14-18(8-4)24(16-22(20)26)28-12-10-6-2/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene?
1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene has a molecular weight of 451.42 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-butoxy-2-(4-butoxy-5-ethyl-2-fluorophenyl)-4-ethylbenzene is sourced from PubChem (CID 170777728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).