4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane

C25H25FO3S — CID 19106750

IUPAC4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(COc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H25FO3S/c1-27-25(13-15-28-16-14-25)20-3-2-4-24(17-20)30-23-11-5-19(6-12-23)18-29-22-9-7-21(26)8-10-22/h2-12,17H,13-16,18H2,1H3
InChIKeyOVGQJYQLAZYIPF-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.21
Rot. Bonds7

About 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106750) has the molecular formula C25H25FO3S and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106750
Molecular FormulaC25H25FO3S
Molecular Weight424.54 g/mol
Exact Mass424.15
IUPAC Name4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(COc4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H25FO3S/c1-27-25(13-15-28-16-14-25)20-3-2-4-24(17-20)30-23-11-5-19(6-12-23)18-29-22-9-7-21(26)8-10-22/h2-12,17H,13-16,18H2,1H3
InChIKeyOVGQJYQLAZYIPF-UHFFFAOYSA-N
XLogP6.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106750) is 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(COc4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is OVGQJYQLAZYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3S/c1-27-25(13-15-28-16-14-25)20-3-2-4-24(17-20)30-23-11-5-19(6-12-23)18-29-22-9-7-21(26)8-10-22/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 424.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(4-fluorophenoxy)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).