4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid

C23H16F2O5S — CID 157463004

IUPAC4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid
SMILESO=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1.O=C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H12O3S.C7H4F2O2/c17-13(6-8-16(18)19)10-5-7-15-12(9-10)11-3-1-2-4-14(11)20-15;8-5-1-4(7(10)11)2-6(9)3-5/h1-5,7,9H,6,8H2,(H,18,19);1-3H,(H,10,11)
InChIKeyBUDNQPFXGLGKKU-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.76
Rot. Bonds5

About 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid

4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid (PubChem CID 157463004) has the molecular formula C23H16F2O5S and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid
PubChem CID157463004
Molecular FormulaC23H16F2O5S
Molecular Weight442.44 g/mol
Exact Mass442.07
IUPAC Name4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid
SMILESO=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1.O=C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H12O3S.C7H4F2O2/c17-13(6-8-16(18)19)10-5-7-15-12(9-10)11-3-1-2-4-14(11)20-15;8-5-1-4(7(10)11)2-6(9)3-5/h1-5,7,9H,6,8H2,(H,18,19);1-3H,(H,10,11)
InChIKeyBUDNQPFXGLGKKU-UHFFFAOYSA-N
XLogP5.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid?
The IUPAC name of 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid (CID 157463004) is 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid.
What is the SMILES notation for 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid?
The canonical SMILES for 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid is O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1.O=C(O)c1cc(F)cc(F)c1.
What is the InChIKey of 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid?
The InChIKey is BUDNQPFXGLGKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S.C7H4F2O2/c17-13(6-8-16(18)19)10-5-7-15-12(9-10)11-3-1-2-4-14(11)20-15;8-5-1-4(7(10)11)2-6(9)3-5/h1-5,7,9H,6,8H2,(H,18,19);1-3H,(H,10,11).
What are the key properties of 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid?
4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid has a molecular weight of 442.44 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid is sourced from PubChem (CID 157463004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).