2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Hydroxybenzoic acid derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 2.39 ALOGPS
logS -4 ALOGPS
Water Solubility 4.12e-02 g/l ALOGPS
logP 3.33 ChemAxon
IUPAC Name 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate ChemAxon
Traditional IUPAC Name 2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate ChemAxon
Molecular Weight 397.807 ChemAxon
Monoisotopic Weight 397.092829706 ChemAxon
SMILES COC1=CC(N)=C(OC)C(CCOC(=O)C2=C(O)C=C(O)C(Cl)=C2)=C1OC ChemAxon
Molecular Formula C18H20ClNO7 ChemAxon
InChI InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3 ChemAxon
InChIKey InChIKey=DFYGLJKFZQGYPA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 120.47 ChemAxon
Refractivity 100.31 ChemAxon
Polarizability 39.21 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 7.08 ChemAxon
pKa (strongest basic) 4.35 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heat shock protein HSP 90-beta : in Human
  • Endoplasmin : in Human