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

C29H23FO3S — CID 11712517

IUPAC3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C29H23FO3S/c1-18(29(31)32)16-34-17-19-9-11-20(12-10-19)21-13-14-22(26(30)15-21)24-6-4-7-25-23-5-2-3-8-27(23)33-28(24)25/h2-15,18H,16-17H2,1H3,(H,31,32)
InChIKeyYFJXWIRORSLMLC-UHFFFAOYSA-N
MW470.57 g/mol
LogP8.01
Rot. Bonds7

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

3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 11712517) has the molecular formula C29H23FO3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID11712517
Molecular FormulaC29H23FO3S
Molecular Weight470.57 g/mol
Exact Mass470.14
IUPAC Name3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C29H23FO3S/c1-18(29(31)32)16-34-17-19-9-11-20(12-10-19)21-13-14-22(26(30)15-21)24-6-4-7-25-23-5-2-3-8-27(23)33-28(24)25/h2-15,18H,16-17H2,1H3,(H,31,32)
InChIKeyYFJXWIRORSLMLC-UHFFFAOYSA-N
XLogP8.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11713318
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 68818054
2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 11453801
3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11570092
3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11678464
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 59696205
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11650333
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
4-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 153447933
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid (CID 11712517) is 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is YFJXWIRORSLMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FO3S/c1-18(29(31)32)16-34-17-19-9-11-20(12-10-19)21-13-14-22(26(30)15-21)24-6-4-7-25-23-5-2-3-8-27(23)33-28(24)25/h2-15,18H,16-17H2,1H3,(H,31,32).
What are the key properties of 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 470.57 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 11712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).