3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one

C26H22F2O2S — CID 73057659

IUPAC3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one
SMILESO=C1OC(CCC/C=C/c2ccccc2)(C(F)(F)Sc2ccccc2)c2ccccc21
InChIInChI=1S/C26H22F2O2S/c27-26(28,31-21-15-7-2-8-16-21)25(23-18-10-9-17-22(23)24(29)30-25)19-11-3-6-14-20-12-4-1-5-13-20/h1-2,4-10,12-18H,3,11,19H2/b14-6+
InChIKeyWWYHUGLNVJTKHF-MKMNVTDBSA-N
MW436.52 g/mol
LogP7.32
Rot. Bonds8

About 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one

3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one (PubChem CID 73057659) has the molecular formula C26H22F2O2S and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one
PubChem CID73057659
Molecular FormulaC26H22F2O2S
Molecular Weight436.52 g/mol
Exact Mass436.13
IUPAC Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one
SMILESO=C1OC(CCC/C=C/c2ccccc2)(C(F)(F)Sc2ccccc2)c2ccccc21
InChIInChI=1S/C26H22F2O2S/c27-26(28,31-21-15-7-2-8-16-21)25(23-18-10-9-17-22(23)24(29)30-25)19-11-3-6-14-20-12-4-1-5-13-20/h1-2,4-10,12-18H,3,11,19H2/b14-6+
InChIKeyWWYHUGLNVJTKHF-MKMNVTDBSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one?
The IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one (CID 73057659) is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one is O=C1OC(CCC/C=C/c2ccccc2)(C(F)(F)Sc2ccccc2)c2ccccc21.
What is the InChIKey of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one?
The InChIKey is WWYHUGLNVJTKHF-MKMNVTDBSA-N. The full InChI is InChI=1S/C26H22F2O2S/c27-26(28,31-21-15-7-2-8-16-21)25(23-18-10-9-17-22(23)24(29)30-25)19-11-3-6-14-20-12-4-1-5-13-20/h1-2,4-10,12-18H,3,11,19H2/b14-6+.
What are the key properties of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one?
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one has a molecular weight of 436.52 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-phenylpent-4-enyl]-2-benzofuran-1-one is sourced from PubChem (CID 73057659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).