3-{3-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-4-nitro-phenoxy}-benzoic acid
PubChem CID
44341839
Structure
Molecular Formula
Synonyms
- CHEMBL114144
- BDBM50132853
- 3-{3-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-4-nitro-phenoxy}-benzoic acid
Molecular Weight
470.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-19
- Modify:2024-12-28
Chemical Structure Depiction
3-[3-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]-4-nitrophenoxy]benzoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C25H30N2O7/c1-15(2)20-9-7-16(3)11-23(20)33-14-24(28)26-21-13-19(8-10-22(21)27(31)32)34-18-6-4-5-17(12-18)25(29)30/h4-6,8,10,12-13,15-16,20,23H,7,9,11,14H2,1-3H3,(H,26,28)(H,29,30)/t16-,20+,23-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LIFWISYGLPHFFF-NIJIEXERSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NC2=C(C=CC(=C2)OC3=CC=CC(=C3)C(=O)O)[N+](=O)[O-])C(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C25H30N2O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
470.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
470.20530130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
470.20530130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
131Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
710
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about3-{3-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-4-nitro-phenoxy}-benzoic acidhttps://pharos.nih.gov/ligands/8RATYXUTS6PZ
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS