3-[(4-Hydroxymethyl-phenyl)-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile

HCID 57438299

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cccc(C(OC2CCCCO2)c2ccc(CO)cc2)c1
InChIKey: RSKYMAVGNXGDKQ-UHFFFAOYSA-N
Molecular formula: C20H21NO3
Average molar mass: 323.4 g/mol
Monoisotopic mass: 323.15214353

Names & identifiers

Preferred name: 3-[(4-Hydroxymethyl-phenyl)-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile
IUPAC: 3-[[4-(hydroxymethyl)phenyl]-(oxan-2-yloxy)methyl]benzonitrile

Names & synonyms

SCHEMBL480790RSKYMAVGNXGDKQ-UHFFFAOYSA-N3-[(4-hydroxymethyl-phenyl)-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile

Database identifiers

PubChem CID: 57438299

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 62.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 424

Related reactions

12 records

New reaction record

HRID 110320As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 938833As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1117563As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1161026As productuspto-grants-2010_10

HRID 1161027As reactantuspto-grants-2010_10

HRID 1161096As reactantuspto-grants-2010_10

HRID 1717713As productuspto-grants-2010_09

HRID 1717714As reactantuspto-grants-2010_09

Compound notes

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