2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Biphenyls and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Biphenyls and derivatives

Calculated Property

kind Value Source
logP 3.79 ALOGPS
logS -4.7 ALOGPS
Water Solubility 5.99e-03 g/l ALOGPS
logP 4.43 ChemAxon
IUPAC Name 2-(2-hydroxy-5-phenylphenyl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione ChemAxon
Traditional IUPAC Name 2-(2-hydroxy-5-phenylphenyl)-4-methylisoindole-1,3-dione ChemAxon
Molecular Weight 329.3487 ChemAxon
Monoisotopic Weight 329.105193351 ChemAxon
SMILES CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC(=CC=C1O)C1=CC=CC=C1 ChemAxon
Molecular Formula C21H15NO3 ChemAxon
InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3 ChemAxon
InChIKey InChIKey=ROMNEYAQUBNRLR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 57.61 ChemAxon
Refractivity 96.15 ChemAxon
Polarizability 35.29 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 8.15 ChemAxon
pKa (strongest basic) -1.9 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 0 ChemAxon

Target within organism

  • Thymidylate synthase : in Lactobacillus casei