Ethyl 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]butanoate

HCID 19906293

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CCCN1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIKey: VTGPFWQZRQJKJY-UHFFFAOYSA-N
Molecular formula: C26H31NO2
Average molar mass: 389.5 g/mol
Monoisotopic mass: 389.23547923

Names & identifiers

Preferred name: Ethyl 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]butanoate
IUPAC: ethyl 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]butanoate

Database identifiers

PubChem CID: 19906293

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 29
Formal charge: 0
Complexity: 547

Related reactions

2 records

New reaction record

HRID 813794 reaction equation

HRID 813794As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 2141444 reaction equation

HRID 2141444As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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Ethyl 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]butanoate (HCID 19906293)｜Huagongshe