6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine

C25H22F2O2S — CID 168720204

IUPAC6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCSc1ccc(C(CC(c2ccccc2)c2ccc3c(c2)OCCO3)=C(F)F)cc1
InChIInChI=1S/C25H22F2O2S/c1-30-20-10-7-18(8-11-20)22(25(26)27)16-21(17-5-3-2-4-6-17)19-9-12-23-24(15-19)29-14-13-28-23/h2-12,15,21H,13-14,16H2,1H3
InChIKeyFYCOAQPYLNYMDB-UHFFFAOYSA-N
MW424.51 g/mol
LogP7.01
Rot. Bonds6

About 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine

6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 168720204) has the molecular formula C25H22F2O2S and a molecular weight of 424.51 g/mol. Its IUPAC name is 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID168720204
Molecular FormulaC25H22F2O2S
Molecular Weight424.51 g/mol
Exact Mass424.13
IUPAC Name6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCSc1ccc(C(CC(c2ccccc2)c2ccc3c(c2)OCCO3)=C(F)F)cc1
InChIInChI=1S/C25H22F2O2S/c1-30-20-10-7-18(8-11-20)22(25(26)27)16-21(17-5-3-2-4-6-17)19-9-12-23-24(15-19)29-14-13-28-23/h2-12,15,21H,13-14,16H2,1H3
InChIKeyFYCOAQPYLNYMDB-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine (CID 168720204) is 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is CSc1ccc(C(CC(c2ccccc2)c2ccc3c(c2)OCCO3)=C(F)F)cc1.
What is the InChIKey of 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FYCOAQPYLNYMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O2S/c1-30-20-10-7-18(8-11-20)22(25(26)27)16-21(17-5-3-2-4-6-17)19-9-12-23-24(15-19)29-14-13-28-23/h2-12,15,21H,13-14,16H2,1H3.
What are the key properties of 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine?
6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 424.51 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-difluoro-3-(4-methylsulfanylphenyl)-1-phenylbut-3-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 168720204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).