{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution.

Chalcones and dihydrochalcones

Organic compounds

Phenylpropanoids and polyketides

Linear 1,3-diarylpropanoids

Chalcones and dihydrochalcones

Calculated Property

kind Value Source
logP 5.32 ALOGPS
logS -5.9 ALOGPS
Water Solubility 9.40e-04 g/l ALOGPS
logP 5.7 ChemAxon
IUPAC Name 2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid ChemAxon
Traditional IUPAC Name 3-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxyacetic acid ChemAxon
Molecular Weight 693.7799 ChemAxon
Monoisotopic Weight 693.314911351 ChemAxon
SMILES CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1 ChemAxon
Molecular Formula C38H47NO11 ChemAxon
InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1 ChemAxon
InChIKey InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N ChemAxon
Polar Surface Area (PSA) 139.29 ChemAxon
Refractivity 184.01 ChemAxon
Polarizability 74.75 ChemAxon
Rotatable Bond Count 18 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.44 ChemAxon
pKa (strongest basic) -1.5 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Peptidyl-prolyl cis-trans isomerase FKBP1A : in Human