3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

C34H33FO4S — CID 11678464

IUPAC3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C34H33FO4S/c1-21(33(36)37)19-40-20-23-13-14-24(17-30(23)35)38-18-22-12-15-25(29(16-22)34(2,3)4)27-9-7-10-28-26-8-5-6-11-31(26)39-32(27)28/h5-17,21H,18-20H2,1-4H3,(H,36,37)
InChIKeyUFHYZADCNCFIPC-UHFFFAOYSA-N
MW556.70 g/mol
LogP9.22
Rot. Bonds9

About 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid

3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 11678464) has the molecular formula C34H33FO4S and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID11678464
Molecular FormulaC34H33FO4S
Molecular Weight556.70 g/mol
Exact Mass556.21
IUPAC Name3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C34H33FO4S/c1-21(33(36)37)19-40-20-23-13-14-24(17-30(23)35)38-18-22-12-15-25(29(16-22)34(2,3)4)27-9-7-10-28-26-8-5-6-11-31(26)39-32(27)28/h5-17,21H,18-20H2,1-4H3,(H,36,37)
InChIKeyUFHYZADCNCFIPC-UHFFFAOYSA-N
XLogP9.22
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid (CID 11678464) is 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1ccc(OCc2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1F)C(=O)O.
What is the InChIKey of 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is UFHYZADCNCFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO4S/c1-21(33(36)37)19-40-20-23-13-14-24(17-30(23)35)38-18-22-12-15-25(29(16-22)34(2,3)4)27-9-7-10-28-26-8-5-6-11-31(26)39-32(27)28/h5-17,21H,18-20H2,1-4H3,(H,36,37).
What are the key properties of 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid?
3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 556.70 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11678464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).