1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Alpha amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 4.03 ALOGPS
logS -5.4 ALOGPS
Water Solubility 1.38e-03 g/l ALOGPS
logP 3.74 ChemAxon
IUPAC Name 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione ChemAxon
Traditional IUPAC Name 1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenylpyrrole-2,5-dione ChemAxon
Molecular Weight 384.4272 ChemAxon
Monoisotopic Weight 384.147392516 ChemAxon
SMILES COC1=CC=C(NC2=C(C(=O)N(CC3=CC=CC=C3)C2=O)C2=CC=CC=C2)C=C1 ChemAxon
Molecular Formula C24H20N2O3 ChemAxon
InChI InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3 ChemAxon
InChIKey InChIKey=HLZMYWLMBBLASX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 58.64 ChemAxon
Refractivity 113.73 ChemAxon
Polarizability 41.64 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 11.72 ChemAxon
pKa (strongest basic) -4.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Retinoic acid receptor RXR-alpha : in Human
  • Oxysterols receptor LXR-alpha : in Human