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

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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).