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

C26H22F2O2S — CID 73057053

IUPAC3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one
SMILESCc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22F2O2S/c1-19-14-16-20(17-15-19)9-7-8-18-25(23-13-6-5-12-22(23)24(29)30-25)26(27,28)31-21-10-3-2-4-11-21/h2-7,9-17H,8,18H2,1H3/b9-7+
InChIKeyYPTOZRTWACYRLH-VQHVLOKHSA-N
MW436.52 g/mol
LogP7.24
Rot. Bonds7

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

3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one (PubChem CID 73057053) has the molecular formula C26H22F2O2S and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one
PubChem CID73057053
Molecular FormulaC26H22F2O2S
Molecular Weight436.52 g/mol
Exact Mass436.13
IUPAC Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one
SMILESCc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22F2O2S/c1-19-14-16-20(17-15-19)9-7-8-18-25(23-13-6-5-12-22(23)24(29)30-25)26(27,28)31-21-10-3-2-4-11-21/h2-7,9-17H,8,18H2,1H3/b9-7+
InChIKeyYPTOZRTWACYRLH-VQHVLOKHSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one?
The IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one (CID 73057053) is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one is Cc1ccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one?
The InChIKey is YPTOZRTWACYRLH-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H22F2O2S/c1-19-14-16-20(17-15-19)9-7-8-18-25(23-13-6-5-12-22(23)24(29)30-25)26(27,28)31-21-10-3-2-4-11-21/h2-7,9-17H,8,18H2,1H3/b9-7+.
What are the key properties of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one?
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one has a molecular weight of 436.52 g/mol, XLogP of 7.24, 7 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)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one is sourced from PubChem (CID 73057053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).