1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene

C25H24F2O2S — CID 162623307

IUPAC1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene
SMILESCOc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C25H24F2O2S/c1-28-21-14-16-23(17-15-21)30-24(25(26)27)9-5-8-19-10-12-22(13-11-19)29-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-
InChIKeyXCZDMSMZUVTUDL-OPVMPGTRSA-N
MW426.53 g/mol
LogP7.15
Rot. Bonds10

About 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene

1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene (PubChem CID 162623307) has the molecular formula C25H24F2O2S and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene
PubChem CID162623307
Molecular FormulaC25H24F2O2S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene
SMILESCOc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C25H24F2O2S/c1-28-21-14-16-23(17-15-21)30-24(25(26)27)9-5-8-19-10-12-22(13-11-19)29-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-
InChIKeyXCZDMSMZUVTUDL-OPVMPGTRSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene?
The IUPAC name of 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene (CID 162623307) is 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene?
The canonical SMILES for 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene is COc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene?
The InChIKey is XCZDMSMZUVTUDL-OPVMPGTRSA-N. The full InChI is InChI=1S/C25H24F2O2S/c1-28-21-14-16-23(17-15-21)30-24(25(26)27)9-5-8-19-10-12-22(13-11-19)29-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-.
What are the key properties of 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene?
1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene has a molecular weight of 426.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5,5-difluoro-4-(4-methoxyphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene is sourced from PubChem (CID 162623307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).