1-{3-[(5-Chloropentyl)oxy]phenyl)ethanone

HCID 22048786

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1cccc(OCCCCCCl)c1
InChIKey: AMBLUCZWQYHHIM-UHFFFAOYSA-N
Molecular formula: C13H17ClO2
Average molar mass: 240.72 g/mol

Names & identifiers

Preferred name: 1-{3-[(5-Chloropentyl)oxy]phenyl)ethanone
IUPAC: 1-[3-(5-chloropentoxy)phenyl]ethanone

Names & synonyms

1-{3-[(5-chloropentyl)oxy]phenyl)ethanone1-{3-[(5-CHLOROPENTYL)OXY]PHENYL}ETHANONESCHEMBL5660139AMBLUCZWQYHHIM-UHFFFAOYSA-N

Database identifiers

PubChem CID: 22048786

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 206

Related reactions

11 records

New reaction record

HRID 89452As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 831375As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1142737As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1832527As productuspto-grants-2006_06

HRID 1832528As productuspto-grants-2006_06

HRID 1832579As reactantuspto-grants-2006_06

HRID 1832580As reactantuspto-grants-2006_06

HRID 2087521As productuspto-grants-2004_04

Compound notes

Loading…