3-(2,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 212387
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)oc2c(CN3CCOCC3)c(ccc2c1)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(c(c2oc1=O)CN1CCOCC1)O
• InChI: InChI=1S/C22H23NO6/c1-26-15-4-5-16(20(12-15)27-2)17-11-14-3-6-19(24)18(21(14)29-22(17)25)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: LPENLMIBMDGUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164268297
• PubChem CID: 6235783

CALCULATED PROPERTIES

• Acid pKa: 6.3638797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2778397
• LogD (pH = 7.4): 1.8647051
• Log P: 1.9775846
• Molar Refractivity: 108.5252 cm^3
• Polarizability: 41.705338 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds