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Basic information
- Standard SMILES
COC(=O)C1CCOc2cc(Oc3ccc(C(=O)OC(C)(C)C)cc3C)c(C#N)cc21- InChIKey
WPGXQYDTLCACJI-UHFFFAOYSA-N- Molecular formula
- C24H25NO6
- Average molar mass
- 423.5 g/mol
- Monoisotopic mass
- 423.16818752
Names & identifiers
- Preferred name
- Methyl 7-(4-(tert-butoxycarbonyl)-2-methylphenoxy)-6-cyanochroman-4-carboxylate
- IUPAC
- methyl 6-cyano-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
Names & synonyms
SCHEMBL2131481WPGXQYDTLCACJI-UHFFFAOYSA-Nmethyl 7-(4-(tert-butoxycarbonyl)-2-methylphenoxy)-6-cyanochroman-4-carboxylate
Database identifiers
- PubChem CID
- 67288331
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 707
Related reactions
2 records
Compound notes
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