3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 198743
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-14-21(15-6-9-19(27-2)20(12-15)28-3)22(26)16-7-8-18(25)17(23(16)29-14)13-24-10-4-5-11-24/h6-9,12,25H,4-5,10-11,13H2,1-3H3
• InChIKey: YXWMQHQHHDGNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164254653
• PubChem CID: 5530171

CALCULATED PROPERTIES

• Acid pKa: 5.3053036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7380468
• LogD (pH = 7.4): 1.9035896
• Log P: 1.9244192
• Molar Refractivity: 112.5503 cm^3
• Polarizability: 42.751026 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds