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

• ChemBase ID: 202098
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)O)CCc2ccc(cc2)OC)oc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)O)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C26H21NO5/c1-31-19-12-6-16(7-13-19)14-15-27-23(17-8-10-18(28)11-9-17)22-24(29)20-4-2-3-5-21(20)32-25(22)26(27)30/h2-13,23,28H,14-15H2,1H3
• InChIKey: PLVSHNDWAQZVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258008
• PubChem CID: 3706977

CALCULATED PROPERTIES

• Acid pKa: 9.479754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9069655
• LogD (pH = 7.4): 3.9034326
• Log P: 3.9070108
• Molar Refractivity: 120.174 cm^3
• Polarizability: 45.759384 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