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4-[1-(4-Bromo-phenoxyl)-heptyl]-benzoic acid

HCID 67153429
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCCC(Oc1ccc(Br)cc1)c1ccc(C(=O)O)cc1
InChIKey
APZVBPHIDHYCQR-UHFFFAOYSA-N
Molecular formula
C20H23BrO3
Average molar mass
391.3 g/mol

Names & identifiers

Preferred name
4-[1-(4-Bromo-phenoxyl)-heptyl]-benzoic acid
IUPAC
4-[1-(4-bromophenoxy)heptyl]benzoic acid

Names & synonyms

SCHEMBL1765239APZVBPHIDHYCQR-UHFFFAOYSA-N4-[1-(4-bromo-phenoxyl)-heptyl]-benzoic acid

Database identifiers

PubChem CID
67153429

Properties

Computed structural properties

XLogP
6.5
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
9
Heavy atoms
24
Formal charge
0
Complexity
358

Related reactions

6 records
New reaction record
HRID 86812 reaction equation
HRID 86812As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 158505 reaction equation
HRID 158505As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 1160894 reaction equation
HRID 1160894As productuspto-grants-2010_10
HRID 1160895 reaction equation
HRID 1160895As reactantuspto-grants-2010_10
HRID 1914308 reaction equation
HRID 1914308As productuspto-grants-2013_12
HRID 1914309 reaction equation
HRID 1914309As reactantuspto-grants-2013_12

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes