Nrdc 181
Basic information
- CAS
65363-01-1- Standard SMILES
N#CC(OC(=O)C(c1ccc(Cl)cc1)C1CC1)c1cccc(Oc2ccccc2)c1- InChIKey
LUMDPGWEAWOYRY-UHFFFAOYSA-N- Molecular formula
- C25H20ClNO3
- Average molar mass
- 417.9 g/mol
- Monoisotopic mass
- 417.1131712
Names & identifiers
- Preferred name
- Nrdc 181
- IUPAC
- [cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-2-cyclopropylacetate
- English name
- 4-Chloro-α-cyclopropylbenzeneacetic acid cyano(3-phenoxyphenyl)methyl ester
- Molecular formula
- C25H20ClNO3
- Molecular weight
- 417.88
Names & synonyms
NRDC 18165363-01-1RefChem:1093329BRN 21900044-Chloro-alpha-(1-cyclopropyl)benzeneacetic acid cyano(3-phenoxyphenyl)methyl esterBenzeneacetic acid, 4-chloro-alpha-(1-cyclopropyl)-, cyano(3-phenoxyphenyl)methyl esterSCHEMBL11351263DTXSID90983979Cyano(3-phenoxyphenyl)methyl (4-chlorophenyl)(cyclopropyl)acetateBenzeneacetic acid,?4-chloro-.alpha.-cyclopropyl-, cyano(3-phenoxyphenyl)methyl esterNRDC-1814-Chloro-α-cyclopropylbenzeneacetic acid cyano(3-phenoxyphenyl)methyl ester
Show more names
Benzeneacetic acid, 4-chloro-α-cyclopropyl-, cyano(3-phenoxyphenyl)methyl ester
Database identifiers
- CAS
65363-01-1- PubChem CID
- 198490
- DTXSID
DTXSID90983979- Nikkaji
- J73.213C
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 613
Physicochemical properties
- Boiling point
- 553.8 · 553.8±50.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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