Diethyl 2-cyano-3-(p-fluorophenyl)glutarate

HCID 10935698

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)CC(c1ccc(F)cc1)C(C#N)C(=O)OCC
InChIKey: MHGHQXGVKZMRJH-UHFFFAOYSA-N
Molecular formula: C16H18FNO4
Average molar mass: 307.32 g/mol
Monoisotopic mass: 307.12198622

Names & identifiers

Preferred name: Diethyl 2-cyano-3-(p-fluorophenyl)glutarate
IUPAC: diethyl 2-cyano-3-(4-fluorophenyl)pentanedioate

Names & synonyms

SCHEMBL6576846MHGHQXGVKZMRJH-UHFFFAOYSA-Ndiethyl 2-cyano-3-(p-fluorophenyl)glutaratediethyl 2-cyano-3-(4-fluorophenyl)-glutarateDiethyl-2-cyano-3-(4'-fluorophenyl)glutarate

Database identifiers

PubChem CID: 10935698

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 76.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 22
Formal charge: 0
Complexity: 423

Related reactions

19 records

New reaction record

HRID 108234As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 117537As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 195750As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 694019As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 938493As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1016677As productuspto-grants-2002_11

HRID 1016678As productuspto-grants-2002_11

HRID 1016679As productuspto-grants-2002_11

Compound notes

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