1-[2-[4-(7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

HCID 280301

Notes Reactions

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Basic information

CAS: 18196-29-7
Standard SMILES: COc1ccc2c(c1)OCC(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: SKXCQODDFFKXHF-UHFFFAOYSA-N
Molecular formula: C28H31NO3
Average molar mass: 429.5 g/mol
Monoisotopic mass: 429.23039385

Names & identifiers

Preferred name: 1-[2-[4-(7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
IUPAC: 1-[2-[4-(7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

Names & synonyms

18196-29-7NSC131883CHEMBL65996SCHEMBL4361613DTXSID50939513NSC-1318831-{2-[4-(7-Methoxy-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenoxy]ethyl}pyrrolidine

Database identifiers

CAS: 18196-29-7
PubChem CID: 280301
DTXSID: DTXSID50939513
ChEMBL: CHEMBL65996

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 30.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 551

Related reactions

2 records

New reaction record

HRID 114404As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1213838As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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