4-[2-Oxazol-2-yl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid

HCID 10694804

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1-c1ncco1
InChIKey: ZPHRCCGTLMXVSK-UHFFFAOYSA-N
Molecular formula: C25H23NO5S
Average molar mass: 449.5 g/mol
Monoisotopic mass: 449.12969401

Names & identifiers

Preferred name: 4-[2-Oxazol-2-yl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
IUPAC: 4-(2-methylphenyl)-4-[2-(1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid

Names & synonyms

CHEMBL96301SCHEMBL7911042ZPHRCCGTLMXVSK-UHFFFAOYSA-NBDBM500655134-[2-Oxazol-2-yl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid(RS)-4-[2-(oxazol-2-yl)-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

Database identifiers

PubChem CID: 10694804
ChEMBL: CHEMBL96301
Nikkaji: J1.013.454D

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 110 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 32
Formal charge: 0
Complexity: 593

Related reactions

2 records

New reaction record

HRID 195692As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 322899As productuspto-grants-2001_04

Compound notes

Loading…