Basic information
- CAS
18035-92-2- Standard SMILES
COc1cc(C(=O)OC2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)cc(OC)c1OC- InChIKey
KKBASWQAOUMPNG-UHFFFAOYSA-N- Molecular formula
- C25H21ClN2O6
- Average molar mass
- 480.9 g/mol
- Monoisotopic mass
- 480.1088141
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, ester with 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one
- IUPAC
- (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 3,4,5-trimethoxybenzoate
Names & synonyms
18035-92-2Benzoic acid, 3,4,5-trimethoxy-, ester with 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-oneRefChem:10790227-Chloro-1,3-dihydro-3-(3,4,5-trimethoxybenzoyloxy)-5-phenyl-2H-1,4-benzodiazepin-2-oneSAS 537BRN 07709047-Chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl 3,4,5-trimethoxybenzoateCHEMBL59846DTXSID409393257-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl 3,4,5-trimethoxybenzoateBenzoic acid, 3,4,5-trimethoxy-, 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl ester7-Chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl 3,4,5-trimethoxybenzoate
Database identifiers
- CAS
18035-92-2- PubChem CID
- 28867
- DTXSID
DTXSID40939325- ChEMBL
CHEMBL59846- Nikkaji
- J1.605.009A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 744
Experimental & physicochemical properties
LogP3.75
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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