4-(4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
Basic information
- CAS
83085-97-6- Standard SMILES
O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCC3(O)COc4ccccc4OC3)cc2)cc1- InChIKey
UEOJQYVDBAHYRQ-UHFFFAOYSA-N- Molecular formula
- C26H22O7S
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.10862421
Overview
inhibitor of glycolic acid oxidase; RN & structure given in first source
Names & identifiers
- Preferred name
- 4-(4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
- IUPAC
- 4-[4-[4-[(3-hydroxy-2,4-dihydro-1,5-benzodioxepin-3-yl)methylsulfanyl]phenyl]phenyl]-2,4-dioxobutanoic acid
- English name
- 4-(4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
- Molecular formula
- C26H22O7S
- Molecular weight
- 0
Names & synonyms
4-Dhbmd83085-97-64-(4'-(((3,4-Dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acidDTXSID10232158RefChem:97172DTXCID10154649CHEMBL18295SCHEMBL11160446BDBM504049974'-(((3,4-Dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)-alpha,gamma-dioxo-(1,1'-biphenyl)-4-butanoic acid(1,1'-Biphenyl)-4-butanoic acid, 4'-(((3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methyl)thio)-alpha,gamma-dioxo-4-(4'-(((3-Hydroxy-3,4-dihydro-2H-benzo[b][1,4]dioxepin-3-yl)methyl)thio)-[1,1'-biphenyl]-4-yl)-2,4-dioxobutanoic acid
Show more names
4-[[4'-[(3,4-dihydro-3-hydroxy-2H-1,5-benzodioxepin-3-yl)methylthio]-1,1'-biphenyl]-4-yl]-2,4-dioxo-1-butanoic acid
4-(4'-{[(3-Hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-3-yl)methyl]sulfanyl}[1,1'-biphenyl]-4-yl)-2,4-dioxobutanoic acid
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 709
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Compound notes
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