methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-3-yl}acetate

• ChemBase ID: 227406
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CC(CC1)c1ccccc1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCC(C1)c1ccccc1)O
• InChI: InChI=1S/C24H25NO5/c1-15-18-8-9-21(26)20(23(18)30-24(28)19(15)12-22(27)29-2)14-25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,17,26H,10-14H2,1-2H3
• InChIKey: IUHARTVWJBCXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-hydroxy-4-methyl-2-oxo-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-3-yl}acetate

Database IDs

• PubChem SID: 164283316
• PubChem CID: 71754535

CALCULATED PROPERTIES

• Acid pKa: 6.5893674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83310455
• LogD (pH = 7.4): 1.8559284
• Log P: 1.899216
• Molar Refractivity: 113.8544 cm^3
• Polarizability: 43.95167 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds