Tricyclo(4.3.1.12,5)undecane-1-carboxylic acid, cyano(3-phenoxyphenyl)methyl ester

HCID 185243

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Basic information

CAS: 93107-44-9
Standard SMILES: N#CC(OC(=O)C12CCCC(C1)C1CCC2C1)c1cccc(Oc2ccccc2)c1
InChIKey: DPCHKONCAOSINA-UHFFFAOYSA-N
Molecular formula: C26H27NO3
Average molar mass: 401.5 g/mol
Monoisotopic mass: 401.19909372

Names & identifiers

Preferred name: Tricyclo(4.3.1.12,5)undecane-1-carboxylic acid, cyano(3-phenoxyphenyl)methyl ester
IUPAC: [cyano-(3-phenoxyphenyl)methyl] tricyclo[4.3.1.12,5]undecane-1-carboxylate

Names & synonyms

93107-44-9Tricyclo(4.3.1.12,5)undecane-1-carboxylic acid, cyano(3-phenoxyphenyl)methyl esterDTXSID30918684Cyano(3-phenoxyphenyl)methyl tricyclo[4.3.1.1~2,5~]undecane-1-carboxylate

Database identifiers

CAS: 93107-44-9
PubChem CID: 185243
DTXSID: DTXSID30918684

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 30
Formal charge: 0
Complexity: 677

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