[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
Basic information
- CAS
502970-20-9- Standard SMILES
O=C1COc2ccc(C(=O)COC(=O)c3ccccc3Cl)cc2N1- InChIKey
DEVZQOCGVWQYMI-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO5
- Average molar mass
- 345.7 g/mol
- Monoisotopic mass
- 345.0404002
Names & identifiers
- Preferred name
- [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
- IUPAC
- [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
Names & synonyms
MLS002248161[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoateSMR001315639Oprea1_650450CHEMBL1724107BDBM76792cid_2409679DTXSID101324501HMS3082H10AKOS033699062NCGC00302167-01502970-20-9
Show more names
AB00722109-01AB00722109-06Z196720632-chlorobenzoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester[2-oxidanylidene-2-(3-oxidanylidene-4H-1,4-benzoxazin-6-yl)ethyl] 2-chloranylbenzoate2-chlorobenzoic acid [2-keto-2-(3-keto-4H-1,4-benzoxazin-6-yl)ethyl] ester2-oxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl 2-chlorobenzoate
Database identifiers
- CAS
502970-20-9- PubChem CID
- 2409679
- DTXSID
DTXSID101324501- ChEMBL
CHEMBL1724107
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 511
Experimental & physicochemical properties
Solubility4.5 [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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