1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase ID: 202010
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c(C(=O)N(C1c1cc(O)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1cccc(c1)O)c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C27H23NO5/c1-16-6-11-22-21(14-16)25(30)23-24(18-4-3-5-19(29)15-18)28(27(31)26(23)33-22)13-12-17-7-9-20(32-2)10-8-17/h3-11,14-15,24,29H,12-13H2,1-2H3
• InChIKey: DOXHEFQFXXKRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

Database IDs

• PubChem SID: 164257920
• PubChem CID: 5116767

CALCULATED PROPERTIES

• Acid pKa: 9.3873205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4203763
• LogD (pH = 7.4): 4.41601
• Log P: 4.420432
• Molar Refractivity: 125.2152 cm^3
• Polarizability: 47.52286 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