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

C26H22F2O3S — CID 73057054

IUPAC3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
SMILESCOc1cccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1
InChIInChI=1S/C26H22F2O3S/c1-30-20-12-9-11-19(18-20)10-7-8-17-25(23-16-6-5-15-22(23)24(29)31-25)26(27,28)32-21-13-3-2-4-14-21/h2-7,9-16,18H,8,17H2,1H3/b10-7+
InChIKeyYORFICPBVSCWSJ-JXMROGBWSA-N
MW452.52 g/mol
LogP6.94
Rot. Bonds8

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

3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one (PubChem CID 73057054) has the molecular formula C26H22F2O3S and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
PubChem CID73057054
Molecular FormulaC26H22F2O3S
Molecular Weight452.52 g/mol
Exact Mass452.13
IUPAC Name3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
SMILESCOc1cccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1
InChIInChI=1S/C26H22F2O3S/c1-30-20-12-9-11-19(18-20)10-7-8-17-25(23-16-6-5-15-22(23)24(29)31-25)26(27,28)32-21-13-3-2-4-14-21/h2-7,9-16,18H,8,17H2,1H3/b10-7+
InChIKeyYORFICPBVSCWSJ-JXMROGBWSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(E)-6-(3-methoxyphenyl)hex-5-en-1-ol
CID 14739737
2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 166226815
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
(2S,10bR)-10b-[(E)-2-(3-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 166448249
2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
CID 81217752
5-(3-methoxyphenyl)pent-4-en-1-ynyl-trimethylsilane
CID 68705662
N-(2-methoxyethyl)-3-(3-methoxyphenyl)prop-2-en-1-amine
CID 79340458

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one?
The IUPAC name of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one (CID 73057054) is 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one is COc1cccc(/C=C/CCC2(C(F)(F)Sc3ccccc3)OC(=O)c3ccccc32)c1.
What is the InChIKey of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one?
The InChIKey is YORFICPBVSCWSJ-JXMROGBWSA-N. The full InChI is InChI=1S/C26H22F2O3S/c1-30-20-12-9-11-19(18-20)10-7-8-17-25(23-16-6-5-15-22(23)24(29)31-25)26(27,28)32-21-13-3-2-4-14-21/h2-7,9-16,18H,8,17H2,1H3/b10-7+.
What are the key properties of 3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one?
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one has a molecular weight of 452.52 g/mol, XLogP of 6.94, 8 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)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one is sourced from PubChem (CID 73057054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).