2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene

C44H40F2O5 — CID 22338550

IUPAC2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene
SMILESCCCCc1cc(Oc2ccc(Oc3ccc(Oc4ccccc4F)cc3)c(CCCC)c2)ccc1Oc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C44H40F2O5/c1-3-5-11-31-29-37(25-27-41(31)48-33-17-21-35(22-18-33)50-43-15-9-7-13-39(43)45)47-38-26-28-42(32(30-38)12-6-4-2)49-34-19-23-36(24-20-34)51-44-16-10-8-14-40(44)46/h7-10,13-30H,3-6,11-12H2,1-2H3
InChIKeyVCSNPCHUGXHPHD-UHFFFAOYSA-N
MW686.79 g/mol
LogP13.61
Rot. Bonds16

About 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene

2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene (PubChem CID 22338550) has the molecular formula C44H40F2O5 and a molecular weight of 686.79 g/mol. Its IUPAC name is 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene.

Molecular Properties

Compound Name2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene
PubChem CID22338550
Molecular FormulaC44H40F2O5
Molecular Weight686.79 g/mol
Exact Mass686.28
IUPAC Name2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene
SMILESCCCCc1cc(Oc2ccc(Oc3ccc(Oc4ccccc4F)cc3)c(CCCC)c2)ccc1Oc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C44H40F2O5/c1-3-5-11-31-29-37(25-27-41(31)48-33-17-21-35(22-18-33)50-43-15-9-7-13-39(43)45)47-38-26-28-42(32(30-38)12-6-4-2)49-34-19-23-36(24-20-34)51-44-16-10-8-14-40(44)46/h7-10,13-30H,3-6,11-12H2,1-2H3
InChIKeyVCSNPCHUGXHPHD-UHFFFAOYSA-N
XLogP13.61
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene?
The IUPAC name of 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene (CID 22338550) is 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene.
What is the SMILES notation for 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene?
The canonical SMILES for 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene is CCCCc1cc(Oc2ccc(Oc3ccc(Oc4ccccc4F)cc3)c(CCCC)c2)ccc1Oc1ccc(Oc2ccccc2F)cc1.
What is the InChIKey of 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene?
The InChIKey is VCSNPCHUGXHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2O5/c1-3-5-11-31-29-37(25-27-41(31)48-33-17-21-35(22-18-33)50-43-15-9-7-13-39(43)45)47-38-26-28-42(32(30-38)12-6-4-2)49-34-19-23-36(24-20-34)51-44-16-10-8-14-40(44)46/h7-10,13-30H,3-6,11-12H2,1-2H3.
What are the key properties of 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene?
2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene has a molecular weight of 686.79 g/mol, XLogP of 13.61, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[3-butyl-4-[4-(2-fluorophenoxy)phenoxy]phenoxy]-1-[4-(2-fluorophenoxy)phenoxy]benzene is sourced from PubChem (CID 22338550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).