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

C27H24F2O3S — CID 73057943

IUPAC3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one
SMILESCOc1cccc(/C=C/CCCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1
InChIInChI=1S/C27H24F2O3S/c1-31-21-13-10-12-20(19-21)11-4-3-9-18-26(24-17-8-7-16-23(24)25(30)32-26)27(28,29)33-22-14-5-2-6-15-22/h2,4-8,10-17,19H,3,9,18H2,1H3/b11-4+
InChIKeyFBBVCBOWKRWDCJ-NYYWCZLTSA-N
MW466.55 g/mol
LogP7.33
Rot. Bonds9

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

3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one (PubChem CID 73057943) has the molecular formula C27H24F2O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one
PubChem CID73057943
Molecular FormulaC27H24F2O3S
Molecular Weight466.55 g/mol
Exact Mass466.14
IUPAC Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one
SMILESCOc1cccc(/C=C/CCCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1
InChIInChI=1S/C27H24F2O3S/c1-31-21-13-10-12-20(19-21)11-4-3-9-18-26(24-17-8-7-16-23(24)25(30)32-26)27(28,29)33-22-14-5-2-6-15-22/h2,4-8,10-17,19H,3,9,18H2,1H3/b11-4+
InChIKeyFBBVCBOWKRWDCJ-NYYWCZLTSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Acetylphenyl) 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137659979
Phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740119
4-Methoxyphenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2740121
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
3-(4-methoxyphenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 122182545
5-[5-(3-methoxyphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
CID 127027608
(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
(R)-methyl 2-(5,5-difluoro-3-((4-methoxyphenyl)thio)pent-4-en-1-yl)benzoate
CID 162623339
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(4-methylphenyl)but-3-enyl]-2-benzofuran-1-one
CID 73057053
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
CID 73057054

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one?
The IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one (CID 73057943) is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one is COc1cccc(/C=C/CCCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1.
What is the InChIKey of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one?
The InChIKey is FBBVCBOWKRWDCJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C27H24F2O3S/c1-31-21-13-10-12-20(19-21)11-4-3-9-18-26(24-17-8-7-16-23(24)25(30)32-26)27(28,29)33-22-14-5-2-6-15-22/h2,4-8,10-17,19H,3,9,18H2,1H3/b11-4+.
What are the key properties of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one?
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one has a molecular weight of 466.55 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one is sourced from PubChem (CID 73057943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).