3-[[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile

HCID 66699604

Notes Reactions

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Basic information

Standard SMILES: CCCc1c(OCc2ccc(C(OC3CCCCO3)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O
InChIKey: CORZVOXJWUESKU-UHFFFAOYSA-N
Molecular formula: C31H33NO5
Average molar mass: 499.6 g/mol

Names & identifiers

Preferred name: 3-[[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile
IUPAC: 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-(oxan-2-yloxy)methyl]benzonitrile

Names & synonyms

SCHEMBL481296CORZVOXJWUESKU-UHFFFAOYSA-N3-[[4-(4-acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile

Database identifiers

PubChem CID: 66699604

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 88.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 10
Heavy atoms: 37
Formal charge: 0
Complexity: 756

Related reactions

25 records

New reaction record

HRID 938833 reaction equation

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

HRID 953500 reaction equation

HRID 953500As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 958733 reaction equation

HRID 958733As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1161027 reaction equation

HRID 1161027As productuspto-grants-2010_10

HRID 1161028 reaction equation

HRID 1161028As reactantuspto-grants-2010_10

HRID 1161029 reaction equation

HRID 1161029As reactantuspto-grants-2010_10

HRID 1161075 reaction equation

HRID 1161075As reactantuspto-grants-2010_10

HRID 1161080 reaction equation

HRID 1161080As reactantuspto-grants-2010_10

Compound notes

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3-[[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenyl]-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile (HCID 66699604)｜Huagongshe