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5-(Ethyl-isobutyryl-amino)-4'-methyl-biphenyl-3-carboxylic acid

HCID 59627533
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN(C(=O)C(C)C)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIKey
VAFXFSAUOKASAY-UHFFFAOYSA-N
Molecular formula
C20H23NO3
Average molar mass
325.4 g/mol

Names & identifiers

Preferred name
5-(Ethyl-isobutyryl-amino)-4'-methyl-biphenyl-3-carboxylic acid
IUPAC
3-[ethyl(2-methylpropanoyl)amino]-5-(4-methylphenyl)benzoic acid

Names & synonyms

SCHEMBL2715435VAFXFSAUOKASAY-UHFFFAOYSA-N5-(ethyl-isobutyryl-amino)-4'-methyl-biphenyl-3-carboxylic acid

Database identifiers

PubChem CID
59627533

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
57.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
24
Formal charge
0
Complexity
440

Related reactions

6 records
New reaction record
HRID 103582 reaction equation
HRID 103582As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 340623 reaction equation
HRID 340623As productuspto-grants-2014_11
HRID 340624 reaction equation
HRID 340624As reactantuspto-grants-2014_11
HRID 958222 reaction equation
HRID 958222As productValidation data from https://doi.org/10.1039/C8SC04228D
HRID 2061723 reaction equation
HRID 2061723As productuspto-grants-2012_10
HRID 2061724 reaction equation
HRID 2061724As reactantuspto-grants-2012_10

Compound notes

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