1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene

C42H28F2O6 — CID 22338446

IUPAC1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene
SMILESFc1cccc(Oc2cccc(Oc3cccc(Oc4ccc(Oc5cccc(Oc6cccc(Oc7cccc(F)c7)c6)c5)cc4)c3)c2)c1
InChIInChI=1S/C42H28F2O6/c43-29-7-1-9-33(23-29)47-37-13-5-17-41(27-37)49-39-15-3-11-35(25-39)45-31-19-21-32(22-20-31)46-36-12-4-16-40(26-36)50-42-18-6-14-38(28-42)48-34-10-2-8-30(44)24-34/h1-28H
InChIKeyPGTJAWJBKZVKEW-UHFFFAOYSA-N
MW666.68 g/mol
LogP12.72
Rot. Bonds12

About 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene

1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene (PubChem CID 22338446) has the molecular formula C42H28F2O6 and a molecular weight of 666.68 g/mol. Its IUPAC name is 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene.

Molecular Properties

Compound Name1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene
PubChem CID22338446
Molecular FormulaC42H28F2O6
Molecular Weight666.68 g/mol
Exact Mass666.19
IUPAC Name1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene
SMILESFc1cccc(Oc2cccc(Oc3cccc(Oc4ccc(Oc5cccc(Oc6cccc(Oc7cccc(F)c7)c6)c5)cc4)c3)c2)c1
InChIInChI=1S/C42H28F2O6/c43-29-7-1-9-33(23-29)47-37-13-5-17-41(27-37)49-39-15-3-11-35(25-39)45-31-19-21-32(22-20-31)46-36-12-4-16-40(26-36)50-42-18-6-14-38(28-42)48-34-10-2-8-30(44)24-34/h1-28H
InChIKeyPGTJAWJBKZVKEW-UHFFFAOYSA-N
XLogP12.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene?
The IUPAC name of 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene (CID 22338446) is 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene.
What is the SMILES notation for 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene?
The canonical SMILES for 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene is Fc1cccc(Oc2cccc(Oc3cccc(Oc4ccc(Oc5cccc(Oc6cccc(Oc7cccc(F)c7)c6)c5)cc4)c3)c2)c1.
What is the InChIKey of 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene?
The InChIKey is PGTJAWJBKZVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F2O6/c43-29-7-1-9-33(23-29)47-37-13-5-17-41(27-37)49-39-15-3-11-35(25-39)45-31-19-21-32(22-20-31)46-36-12-4-16-40(26-36)50-42-18-6-14-38(28-42)48-34-10-2-8-30(44)24-34/h1-28H.
What are the key properties of 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene?
1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene has a molecular weight of 666.68 g/mol, XLogP of 12.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]benzene is sourced from PubChem (CID 22338446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).