3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2,5-dione

• ChemBase ID: 189785
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: N1(C(=O)CC(C1=O)Cc1cc(OC)ccc1)c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1cccc(c1)CC1CC(=O)N(C1=O)c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H19NO5/c1-13-8-21(25)28-19-12-16(6-7-18(13)19)23-20(24)11-15(22(23)26)9-14-4-3-5-17(10-14)27-2/h3-8,10,12,15H,9,11H2,1-2H3
• InChIKey: SXZFSVZQAKMZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methyl]-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164245695
• PubChem CID: 2941112

CALCULATED PROPERTIES

• Acid pKa: 16.736937
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.961359
• LogD (pH = 7.4): 2.961359
• Log P: 2.961359
• Molar Refractivity: 102.462 cm^3
• Polarizability: 39.40421 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds