Basic information
- CAS
868540-86-7- Standard SMILES
COC(=O)c1ccc(N(C)c2ccccc2)c(C#Cc2ccccc2)c1- InChIKey
NBQAXVGQWODCTN-UHFFFAOYSA-N- Molecular formula
- C23H19NO2
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.14157885
Names & identifiers
- Preferred name
- Benzoic acid, 4-(methylphenylamino)-3-(phenylethynyl)-, methyl ester
- IUPAC
- methyl 4-(N-methylanilino)-3-(2-phenylethynyl)benzoate
Names & synonyms
868540-86-7Benzoic acid, 4-(methylphenylamino)-3-(phenylethynyl)-, methyl esterDTXSID60470669Methyl 4-[methyl(phenyl)amino]-3-(phenylethynyl)benzoate
Database identifiers
- CAS
868540-86-7- PubChem CID
- 11688705
- DTXSID
DTXSID60470669
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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