2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene

C25H26BrFO3 — CID 3068499

IUPAC2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene
SMILESCCOc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H26BrFO3/c1-4-29-21-10-6-19(7-11-21)25(2,3)17-28-16-18-5-14-23(27)24(15-18)30-22-12-8-20(26)9-13-22/h5-15H,4,16-17H2,1-3H3
InChIKeyZEEGKOJRDIONKV-UHFFFAOYSA-N
MW473.38 g/mol
LogP7.27
Rot. Bonds9

About 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene

2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene (PubChem CID 3068499) has the molecular formula C25H26BrFO3 and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene
PubChem CID3068499
Molecular FormulaC25H26BrFO3
Molecular Weight473.38 g/mol
Exact Mass472.10
IUPAC Name2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene
SMILESCCOc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C25H26BrFO3/c1-4-29-21-10-6-19(7-11-21)25(2,3)17-28-16-18-5-14-23(27)24(15-18)30-22-12-8-20(26)9-13-22/h5-15H,4,16-17H2,1-3H3
InChIKeyZEEGKOJRDIONKV-UHFFFAOYSA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene?
The IUPAC name of 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene (CID 3068499) is 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene.
What is the SMILES notation for 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene?
The canonical SMILES for 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene is CCOc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene?
The InChIKey is ZEEGKOJRDIONKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFO3/c1-4-29-21-10-6-19(7-11-21)25(2,3)17-28-16-18-5-14-23(27)24(15-18)30-22-12-8-20(26)9-13-22/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene?
2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene has a molecular weight of 473.38 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluorobenzene is sourced from PubChem (CID 3068499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).