4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane

C27H29FO3S — CID 19106790

IUPAC4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(C(C)(OC)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C27H29FO3S/c1-26(29-2,20-7-11-23(28)12-8-20)21-9-13-24(14-10-21)32-25-6-4-5-22(19-25)27(30-3)15-17-31-18-16-27/h4-14,19H,15-18H2,1-3H3
InChIKeyBHLMXSWUVPUDHM-UHFFFAOYSA-N
MW452.59 g/mol
LogP6.54
Rot. Bonds7

About 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 19106790) has the molecular formula C27H29FO3S and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID19106790
Molecular FormulaC27H29FO3S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cccc(Sc3ccc(C(C)(OC)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C27H29FO3S/c1-26(29-2,20-7-11-23(28)12-8-20)21-9-13-24(14-10-21)32-25-6-4-5-22(19-25)27(30-3)15-17-31-18-16-27/h4-14,19H,15-18H2,1-3H3
InChIKeyBHLMXSWUVPUDHM-UHFFFAOYSA-N
XLogP6.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane (CID 19106790) is 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cccc(Sc3ccc(C(C)(OC)c4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is BHLMXSWUVPUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO3S/c1-26(29-2,20-7-11-23(28)12-8-20)21-9-13-24(14-10-21)32-25-6-4-5-22(19-25)27(30-3)15-17-31-18-16-27/h4-14,19H,15-18H2,1-3H3.
What are the key properties of 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 452.59 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1-(4-fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 19106790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).