2-(4-Chloro-3,5-dimethoxyphenyl)isonicotinic acid

HCID 22558039

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(-c2cc(C(=O)O)ccn2)cc(OC)c1Cl
InChIKey: QCHPNUGXLJWBPH-UHFFFAOYSA-N
Molecular formula: C14H12ClNO4
Average molar mass: 293.7 g/mol

Names & identifiers

Preferred name: 2-(4-Chloro-3,5-dimethoxyphenyl)isonicotinic acid
IUPAC: 2-(4-chloro-3,5-dimethoxyphenyl)pyridine-4-carboxylic acid

Names & synonyms

SCHEMBL4110518QCHPNUGXLJWBPH-UHFFFAOYSA-N2-(4-chloro-3,5-dimethoxyphenyl)isonicotinic acid

Database identifiers

PubChem CID: 22558039

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 327

Related reactions

10 records

New reaction record

HRID 395434As productuspto-grants-2003_08

HRID 395435As reactantuspto-grants-2003_08

HRID 984164As productuspto-grants-2005_03

HRID 984165As reactantuspto-grants-2005_03

HRID 1216883As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1937677As productuspto-grants-2002_05

HRID 1937678As reactantuspto-grants-2002_05

HRID 2154351As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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