4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid

C23H18O4S — CID 13273371

IUPAC4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O4S/c24-21(14-22(25)23(26)27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28-15-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,27)
InChIKeyPUQJJRGBGLTXFN-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.87
Rot. Bonds8

About 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid

4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid (PubChem CID 13273371) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
PubChem CID13273371
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H18O4S/c24-21(14-22(25)23(26)27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28-15-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,27)
InChIKeyPUQJJRGBGLTXFN-UHFFFAOYSA-N
XLogP4.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid (CID 13273371) is 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is PUQJJRGBGLTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c24-21(14-22(25)23(26)27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28-15-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,26,27).
What are the key properties of 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid?
4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 390.46 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 13273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).