Basic information
- CAS
736951-19-2- Standard SMILES
O=C(COC(=O)c1ccc(Cl)cc1O)NC(=O)C1COc2ccccc2O1- InChIKey
ZMHMMCGOPAIOGR-UHFFFAOYSA-N- Molecular formula
- C18H14ClNO7
- Average molar mass
- 391.8 g/mol
- Monoisotopic mass
- 391.0458795
Names & identifiers
- Preferred name
- [2-(2,3-Dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
- IUPAC
- [2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
Names & synonyms
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 4-chloro-2-hydroxybenzoateMLS002249419CHEMBL1321460DTXSID201323968HMS3081K07AKOS033933689736951-19-2SMR001316851SR-01000049750SR-01000049750-1Z251163132-[(2,3-Dihydro-1,4-benzodioxine-2-carbonyl)amino]-2-oxoethyl 4-chloro-2-hydroxybenzoate
Database identifiers
- CAS
736951-19-2- PubChem CID
- 3931358
- DTXSID
DTXSID201323968- ChEMBL
CHEMBL1321460
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 572
Experimental & physicochemical properties
Solubility18.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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