CBOBNEA   Click here for help

GtoPdb Ligand ID: 7778

Synonyms: carboxybiphenyloxy-butoxy-naphthalen-ethylacetamide
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 84.86
Molecular weight 497.22
XLogP 6.76
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)O)cc2
Isomeric SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)O)cc2
InChI InChI=1S/C31H31NO5/c1-22(33)32-18-17-26-6-4-5-25-13-16-29(21-30(25)26)37-20-3-2-19-36-28-14-11-24(12-15-28)23-7-9-27(10-8-23)31(34)35/h4-16,21H,2-3,17-20H2,1H3,(H,32,33)(H,34,35)
InChI Key VTMXSWVEWDJSKG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoic acid
Synonyms Click here for help
carboxybiphenyloxy-butoxy-naphthalen-ethylacetamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1094546
GtoPdb PubChem SID 223366111
PubChem CID 9957516
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