Basic information
- Standard SMILES
COC(=O)c1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2[N+](=O)[O-])cc1- InChIKey
QPLPWJGQOPTWHQ-UHFFFAOYSA-N- Molecular formula
- C22H17N3O5
- Average molar mass
- 403.4 g/mol
Names & identifiers
- Preferred name
- 2-(2-(4-Methoxycarbonylphenylmethyl)aminonitrobenzen-5-yl)benzoxazole
- IUPAC
- methyl 4-[[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]methyl]benzoate
Names & synonyms
SCHEMBL2687894QPLPWJGQOPTWHQ-UHFFFAOYSA-N2-(2-(4-methoxycarbonylphenylmethyl)aminonitrobenzen-5-yl)benzoxazole
Database identifiers
- PubChem CID
- 67498451
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 604
Related reactions
2 records
Compound notes
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