1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase ID: 201875
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c12c(C(=O)N(C1c1cc(O)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1cccc(c1)O)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C26H21NO5/c1-31-19-11-9-16(10-12-19)13-14-27-23(17-5-4-6-18(28)15-17)22-24(29)20-7-2-3-8-21(20)32-25(22)26(27)30/h2-12,15,23,28H,13-14H2,1H3
• InChIKey: FYTPDUJJIIITTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

Database IDs

• PubChem SID: 164257785
• PubChem CID: 3828699

CALCULATED PROPERTIES

• Acid pKa: 9.38732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9069548
• LogD (pH = 7.4): 3.9025886
• Log P: 3.9070108
• Molar Refractivity: 120.174 cm^3
• Polarizability: 45.759422 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds