Benzoic acid, 3,3'-[1,3-phenylenebis(carbonylimino)]bis-
Basic information
- CAS
94413-83-9- Standard SMILES
O=C(O)c1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1- InChIKey
IFJMMXLLAWHUJO-UHFFFAOYSA-N- Molecular formula
- C22H16N2O6
- Average molar mass
- 404.4 g/mol
- Monoisotopic mass
- 404.10083623
Names & identifiers
- Preferred name
- Benzoic acid, 3,3'-[1,3-phenylenebis(carbonylimino)]bis-
- IUPAC
- 3-[[3-[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
- English name
- 3-({3-[(3-carboxyanilino)carbonyl]benzoyl}amino)benzoic acid
- Molecular formula
- C22H16N2O6
- Molecular weight
- 404.37
Names & synonyms
94413-83-9Benzoic acid, 3,3'-[1,3-phenylenebis(carbonylimino)]bis-3-[[3-[(3-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid3,3'-(Isophthaloylbis(azanediyl))dibenzoic acidCBDivE_010711Cambridge id 5181414Oprea1_024697SCHEMBL13381198DTXSID10340404IFJMMXLLAWHUJO-UHFFFAOYSA-NSTK247811AKOS003242005
Show more names
Benzoic acid, 3,3'-[1,3-phenylenebis(carbonylimino)]bis- (9CI)
N,N'-Isophthaloylbis(3-aminobenzoic acid)AG-690/33072043SR-01000197772SR-01000197772-13,3'-[1,3-Phenylenebis(carbonylazanediyl)]dibenzoic acid3,3'-[benzene-1,3-diylbis(carbonylimino)]dibenzoic acid3-({3-[(3-carboxyanilino)carbonyl]benzoyl}amino)benzoic acid3-((3-[(3-Carboxyanilino)carbonyl]benzoyl)amino)benzoic acid #
Database identifiers
- CAS
94413-83-9- PubChem CID
- 564451
- DTXSID
DTXSID10340404
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 612
Physicochemical properties
- Boiling point
- 554.8 · 554.8±45.0 °C(Predicted)
- Density
- 1.485 · 1.485±0.06 g/cm3(Predicted)
- pka
- 3.73 · 3.73±0.10(Predicted)
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Compound notes
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