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

• ChemBase ID: 199654
• Molecular Formular: C27H23NO5
• Molecular Mass: 441.47522
• Monoisotopic Mass: 441.15762284
• SMILES: c12c(C(=O)N(C1c1cc(OC)ccc1)CCc1ccc(cc1)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1cccc(c1)OC)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C27H23NO5/c1-31-19-12-10-17(11-13-19)14-15-28-24(18-6-5-7-20(16-18)32-2)23-25(29)21-8-3-4-9-22(21)33-26(23)27(28)30/h3-13,16,24H,14-15H2,1-2H3
• InChIKey: GUBSCACWBQZAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255564
• PubChem CID: 3507339

CALCULATED PROPERTIES

• Acid pKa: 12.246865
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0529046
• LogD (pH = 7.4): 4.052899
• Log P: 4.052905
• Molar Refractivity: 124.6563 cm^3
• Polarizability: 47.67181 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds