4-[10-(4-Carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
Basic information
- CAS
42038-92-6- Standard SMILES
O=C(O)c1ccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3ccc(C(=O)O)cc3)C(=O)C42)cc1- InChIKey
WMJXRVALCBVCSF-UHFFFAOYSA-N- Molecular formula
- C26H18N2O8
- Average molar mass
- 486.4 g/mol
- Monoisotopic mass
- 486.10631554
Names & identifiers
- Preferred name
- 4-[10-(4-Carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
- IUPAC
- 4-[10-(4-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
Names & synonyms
42038-92-64,4'-(3a,4,4a,5,7,7a,8,8a-Octahydro-1,3,5,7-tetraoxo-4,8-ethenobenzo[1,2-c:4,5-c']dipyrrole-2,6(1H,3H)-diyl)bis[benzoic acid]WMJXRVALCBVCSF-UHFFFAOYSA-NDTXSID201103568AKOS0005333324-[10-(4-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid4,4'-(3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-4,10-diyl)dibenzoic acid4,4a(2)-(3a,4,4a,5,7,7a,8,8a-Octahydro-1,3,5,7-tetraoxo-4,8-ethenobenzo[1,2-c:4,5-ca(2)]dipyrrole-2,6(1H,3H)-diyl)bis[benzoic acid]
Database identifiers
- CAS
42038-92-6- PubChem CID
- 2848976
- DTXSID
DTXSID201103568- Nikkaji
- J40.145E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 956
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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