Benzyloxyresorufin
| PubChem CID | 114982 |
| Molecular Formula | C19H13NO3 |
| Structure |
|
| Synonyms |
Resorufin benzyl ether
Benzyloxyresorufin 87687-02-3 7-Benzyloxyresorufin 7-(Phenylmethoxy)-3H-phenoxazin-3-one 7-phenylmethoxyphenoxazin-3-one 7-Benzyloxy-3H-phenoxazin-3-one 7-(benzyloxy)-3H-phenoxazin-3-one MFCD00171613 7-Benzoxyresorufin O7-Benzylresorufin 3H-Phenoxazin-3-one, 7-(phenylmethoxy)- RESORUFINBENZYLETHER SCHEMBL563335 BzRes [Resorufin benzyl ether] DTXSID90236553 XNZRYTITWLGTJS-UHFFFAOYSA-N HY-D0146 STK299141 AKOS005429005 Resorufin benzyl ether CYP450 substrate Resorufin benzyl ether, CYP450 substrate CS-0010055 NS00116014 E79435 J-100240 |
Computed Descriptors
| IUPAC Name | 7-phenylmethoxyphenoxazin-3-one |
| SMILES | C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3 |
| Canonical SMILES | C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3 |
| InChI | InChI=1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2 |
| InChIKey | XNZRYTITWLGTJS-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 303.3 g/mol |
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 303.09 |
| Monoisotopic Mass | 303.09 |
| Topological Polar Surface Area | 47.9 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 557 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
1 pairs of Verified P450 and Benzyloxyresorufin
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Helicoverpa armigera | CYP9A14 | E |