3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

C30H24F2O4S — CID 11713318

IUPAC3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C30H24F2O4S/c1-18(30(33)34)16-37-17-20-10-11-21(14-26(20)31)35-15-19-9-12-22(27(32)13-19)24-6-4-7-25-23-5-2-3-8-28(23)36-29(24)25/h2-14,18H,15-17H2,1H3,(H,33,34)
InChIKeyHKTDZRDZTVDATN-UHFFFAOYSA-N
MW518.58 g/mol
LogP8.06
Rot. Bonds9

About 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 11713318) has the molecular formula C30H24F2O4S and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID11713318
Molecular FormulaC30H24F2O4S
Molecular Weight518.58 g/mol
Exact Mass518.14
IUPAC Name3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C30H24F2O4S/c1-18(30(33)34)16-37-17-20-10-11-21(14-26(20)31)35-15-19-9-12-22(27(32)13-19)24-6-4-7-25-23-5-2-3-8-28(23)36-29(24)25/h2-14,18H,15-17H2,1H3,(H,33,34)
InChIKeyHKTDZRDZTVDATN-UHFFFAOYSA-N
XLogP8.06
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(Z)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-2-fluoro-but-2-enoic acid
CID 10204841
(E)-3-{7-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10225147
(E)-3-{7-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10226478
(E)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10297135
4-((4''-(2-Benzylbenzofuran-3-yl)biphenyl-4-yloxy)methyl)benzoic acid
CID 10529709
(R)-3-Dibenzofuran-2-yl-2-mercapto-propionic acid
CID 9816938
(R)-2-Acetylsulfanyl-3-dibenzofuran-2-yl-propionic acid
CID 9839836
(2S)-3-dibenzofuran-2-yl-2-sulfanylpropanoic acid
CID 9878617
(R)-2-Benzoylsulfanyl-3-dibenzofuran-2-yl-propionic acid
CID 10110056
(Z)-3-[7-(2-Butoxy-3,5-diisopropyl-phenyl)-benzofuran-2-yl]-2-fluoro-but-2-enoic acid
CID 44287715
(2R)-2-[4'-(2-Benzyl-benzofuran-3-yl)-biphenyl-4-yloxy]-propionic acid
CID 10765880
US10100042, Example 9
CID 118883138

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (CID 11713318) is 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1F)C(=O)O.
What is the InChIKey of 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is HKTDZRDZTVDATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2O4S/c1-18(30(33)34)16-37-17-20-10-11-21(14-26(20)31)35-15-19-9-12-22(27(32)13-19)24-6-4-7-25-23-5-2-3-8-28(23)36-29(24)25/h2-14,18H,15-17H2,1H3,(H,33,34).
What are the key properties of 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 518.58 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11713318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).