3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran

C28H18F4OS — CID 134573757

IUPAC3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran
SMILESCc1ccc2c(oc3c(F)c(CCc4ccc5c(sc6c(F)c(C)ccc65)c4F)ccc32)c1F
InChIInChI=1S/C28H18F4OS/c1-13-3-9-17-18-11-7-15(23(31)26(18)33-25(17)21(13)29)5-6-16-8-12-20-19-10-4-14(2)22(30)27(19)34-28(20)24(16)32/h3-4,7-12H,5-6H2,1-2H3
InChIKeyZZWRCNCLYFZULV-UHFFFAOYSA-N
MW478.51 g/mol
LogP8.91
Rot. Bonds3

About 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran

3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran (PubChem CID 134573757) has the molecular formula C28H18F4OS and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran.

Molecular Properties

Compound Name3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran
PubChem CID134573757
Molecular FormulaC28H18F4OS
Molecular Weight478.51 g/mol
Exact Mass478.10
IUPAC Name3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran
SMILESCc1ccc2c(oc3c(F)c(CCc4ccc5c(sc6c(F)c(C)ccc65)c4F)ccc32)c1F
InChIInChI=1S/C28H18F4OS/c1-13-3-9-17-18-11-7-15(23(31)26(18)33-25(17)21(13)29)5-6-16-8-12-20-19-10-4-14(2)22(30)27(19)34-28(20)24(16)32/h3-4,7-12H,5-6H2,1-2H3
InChIKeyZZWRCNCLYFZULV-UHFFFAOYSA-N
XLogP8.91
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran?
The IUPAC name of 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran (CID 134573757) is 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran.
What is the SMILES notation for 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran?
The canonical SMILES for 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran is Cc1ccc2c(oc3c(F)c(CCc4ccc5c(sc6c(F)c(C)ccc65)c4F)ccc32)c1F.
What is the InChIKey of 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran?
The InChIKey is ZZWRCNCLYFZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4OS/c1-13-3-9-17-18-11-7-15(23(31)26(18)33-25(17)21(13)29)5-6-16-8-12-20-19-10-4-14(2)22(30)27(19)34-28(20)24(16)32/h3-4,7-12H,5-6H2,1-2H3.
What are the key properties of 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran?
3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran has a molecular weight of 478.51 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-difluoro-7-methyldibenzothiophen-3-yl)ethyl]-4,6-difluoro-7-methyldibenzofuran is sourced from PubChem (CID 134573757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).